This property holds a string of data defining chemical structure or other information, in either the CML or SMILES format, as specified in property Structure-Format. If, for example, the CML format is used, then the value of this property is a string containing the XML encoding of the CML data.
Source:http://www.biopax.org/release/biopax-level3.owl#structureData
| Subject | Object |
|---|---|
| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC7H14O2%2Fc1-2-3-4-5-6-7%288%299%2Fh2-6H2%2C1H3%2C%28H%2C8%2C9%29
|
| http://biocyc.org/biopax/bi... |
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atomRefs="CPD1G-772-atom3 CPD1G-772-atom4" order="1"/> <bond id="CPD1G-772-bond4" atomRefs="CPD1G-772-atom4 CPD1G-772-atom5" order="1"/> <bond id="CPD1G-772-bond5" atomRefs="CPD1G-772-atom5 CPD1G-772-atom6" order="1"/> <bond id="CPD1G-772-bond6" atomRefs="CPD1G-772-atom6 CPD1G-772-atom7" order="1"/> <bond id="CPD1G-772-bond7" atomRefs="CPD1G-772-atom7 CPD1G-772-atom8" order="1"/> <bond id="CPD1G-772-bond8" atomRefs="CPD1G-772-atom8 CPD1G-772-atom9" order="1"/> <bond id="CPD1G-772-bond9" atomRefs="CPD1G-772-atom9 CPD1G-772-atom10" order="1"/> <bond id="CPD1G-772-bond10" atomRefs="CPD1G-772-atom10 CPD1G-772-atom11" order="1"/> <bond id="CPD1G-772-bond11" atomRefs="CPD1G-772-atom11 CPD1G-772-atom12" order="1"/> <bond id="CPD1G-772-bond12" atomRefs="CPD1G-772-atom12 CPD1G-772-atom13" order="1"/> <bond id="CPD1G-772-bond13" atomRefs="CPD1G-772-atom13 CPD1G-772-atom14" order="1"/> <bond id="CPD1G-772-bond14" atomRefs="CPD1G-772-atom14 CPD1G-772-atom15" order="1"/> <bond id="CPD1G-772-bond15" 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id="CPD1G-772-bond62" atomRefs="CPD1G-772-atom60 CPD1G-772-atom64" order="1"/> <bond id="CPD1G-772-bond63" atomRefs="CPD1G-772-atom61 CPD1G-772-atom65" order="1"/> <bond id="CPD1G-772-bond64" atomRefs="CPD1G-772-atom63 CPD1G-772-atom66" order="1"/> <bond id="CPD1G-772-bond65" atomRefs="CPD1G-772-atom62 CPD1G-772-atom67" order="1"/> <bond id="CPD1G-772-bond66" atomRefs="CPD1G-772-atom66 CPD1G-772-atom68" order="1"/> <bond id="CPD1G-772-bond67" atomRefs="CPD1G-772-atom41 CPD1G-772-atom69" order="1"/> <bond id="CPD1G-772-bond68" atomRefs="CPD1G-772-atom42 CPD1G-772-atom70" order="1"/> <bond id="CPD1G-772-bond69" atomRefs="CPD1G-772-atom70 CPD1G-772-atom71" order="1"/> <bond id="CPD1G-772-bond70" atomRefs="CPD1G-772-atom71 CPD1G-772-atom72" order="1"/> <bond id="CPD1G-772-bond71" atomRefs="CPD1G-772-atom72 CPD1G-772-atom73" order="1"/> <bond id="CPD1G-772-bond72" atomRefs="CPD1G-772-atom73 CPD1G-772-atom74" order="1"/> <bond id="CPD1G-772-bond73" atomRefs="CPD1G-772-atom74 CPD1G-772-atom75" order="1"/> <bond id="CPD1G-772-bond74" atomRefs="CPD1G-772-atom75 CPD1G-772-atom76" order="1"/> <bond id="CPD1G-772-bond75" atomRefs="CPD1G-772-atom76 CPD1G-772-atom77" order="1"/> <bond id="CPD1G-772-bond76" atomRefs="CPD1G-772-atom77 CPD1G-772-atom78" order="1"/> <bond id="CPD1G-772-bond77" atomRefs="CPD1G-772-atom78 CPD1G-772-atom79" order="1"/> <bond id="CPD1G-772-bond78" atomRefs="CPD1G-772-atom79 CPD1G-772-atom80" order="1"/> <bond id="CPD1G-772-bond79" atomRefs="CPD1G-772-atom80 CPD1G-772-atom81" order="1"/> <bond id="CPD1G-772-bond80" atomRefs="CPD1G-772-atom81 CPD1G-772-atom82" order="1"/> <bond id="CPD1G-772-bond81" atomRefs="CPD1G-772-atom82 CPD1G-772-atom83" order="1"/> <bond id="CPD1G-772-bond82" atomRefs="CPD1G-772-atom83 CPD1G-772-atom84" order="1"/> <bond id="CPD1G-772-bond83" atomRefs="CPD1G-772-atom84 CPD1G-772-atom85" order="1"/> <bond id="CPD1G-772-bond84" atomRefs="CPD1G-772-atom85 CPD1G-772-atom86" order="1"/> <bond id="CPD1G-772-bond85" atomRefs="CPD1G-772-atom1 CPD1G-772-atom87" order="1"/> <bond id="CPD1G-772-bond86" atomRefs="CPD1G-772-atom87 CPD1G-772-atom88" order="1"/> <bond id="CPD1G-772-bond87" atomRefs="CPD1G-772-atom88 CPD1G-772-atom89" order="1"/> <bond id="CPD1G-772-bond88" atomRefs="CPD1G-772-atom89 CPD1G-772-atom90" order="1"/> <bond id="CPD1G-772-bond89" atomRefs="CPD1G-772-atom90 CPD1G-772-atom91" order="1"/> <bond id="CPD1G-772-bond90" atomRefs="CPD1G-772-atom91 CPD1G-772-atom92" order="1"/> <bond id="CPD1G-772-bond91" atomRefs="CPD1G-772-atom92 CPD1G-772-atom93" order="1"/> <bond id="CPD1G-772-bond92" atomRefs="CPD1G-772-atom93 CPD1G-772-atom94" order="1"/> <bond id="CPD1G-772-bond93" atomRefs="CPD1G-772-atom94 CPD1G-772-atom95" order="1"/> <bond id="CPD1G-772-bond94" atomRefs="CPD1G-772-atom95 CPD1G-772-atom96" order="1"/> <bond id="CPD1G-772-bond95" atomRefs="CPD1G-772-atom17 CPD1G-772-atom97" order="1"/> <bond id="CPD1G-772-bond96" atomRefs="CPD1G-772-atom97 CPD1G-772-atom18" order="1"/> <bond id="CPD1G-772-bond97" atomRefs="CPD1G-772-atom98 CPD1G-772-atom46" order="1"/> <bond id="CPD1G-772-bond98" atomRefs="CPD1G-772-atom26 CPD1G-772-atom99" order="1"/> <bond id="CPD1G-772-bond99" atomRefs="CPD1G-772-atom25 CPD1G-772-atom100" order="1"/> <bond id="CPD1G-772-bond100" atomRefs="CPD1G-772-atom100 CPD1G-772-atom26" order="1"/> <bond id="CPD1G-772-bond101" atomRefs="CPD1G-772-atom100 CPD1G-772-atom99" order="1"/> <bond id="CPD1G-772-bond102" atomRefs="CPD1G-772-atom9 CPD1G-772-atom101" order="1"/> <bond id="CPD1G-772-bond103" atomRefs="CPD1G-772-atom8 CPD1G-772-atom102" order="1"/> <bond id="CPD1G-772-bond104" atomRefs="CPD1G-772-atom98 CPD1G-772-atom26" order="1"/> <bond id="CPD1G-772-bond105" atomRefs="CPD1G-772-atom96 CPD1G-772-atom103" order="1"/> <bond id="CPD1G-772-bond106" atomRefs="CPD1G-772-atom86 CPD1G-772-atom104" order="1"/> <bond id="CPD1G-772-bond107" atomRefs="CPD1G-772-atom104 CPD1G-772-atom105" order="1"/> <bond id="CPD1G-772-bond108" atomRefs="CPD1G-772-atom105 CPD1G-772-atom106" order="1"/> <bond id="CPD1G-772-bond109" atomRefs="CPD1G-772-atom106 CPD1G-772-atom107" order="1"/> <bond id="CPD1G-772-bond110" atomRefs="CPD1G-772-atom107 CPD1G-772-atom108" order="1"/> <bond id="CPD1G-772-bond111" atomRefs="CPD1G-772-atom108 CPD1G-772-atom109" order="1"/> <bond id="CPD1G-772-bond112" atomRefs="CPD1G-772-atom109 CPD1G-772-atom110" order="1"/> <bond id="CPD1G-772-bond113" atomRefs="CPD1G-772-atom25 CPD1G-772-atom111" order="1"/> <bond id="CPD1G-772-bond114" atomRefs="CPD1G-772-atom112 CPD1G-772-atom101" order="1"/> <bond id="CPD1G-772-bond115" atomRefs="CPD1G-772-atom68 CPD1G-772-atom113" order="1"/> <bond id="CPD1G-772-bond116" atomRefs="CPD1G-772-atom113 CPD1G-772-atom114" order="1"/> <bond id="CPD1G-772-bond117" atomRefs="CPD1G-772-atom113 CPD1G-772-atom115" order="1"/> <bond id="CPD1G-772-bond118" atomRefs="CPD1G-772-atom113 CPD1G-772-atom116" order="2"/> </bondArray> <formula concise="H 189 P 1 O 17 C 98"/> <float title="molecularWeight" units="g/mol">1670.535</float> <string title="smiles">C(OCC2(C(O)C(O)C(O)C(OC1(C(O)C(O)C(O)C(COP(=O)([O-])[O-])O1))O2))(=O)C(CCCCCCCCCCCCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCC3(C(C3)C(C)CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)</string> </molecule> </cml>
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| http://biocyc.org/biopax/bi... |
<cml> <molecule id="Chondroitin-sulfate-disaccharides" title="chondroitin sulfate disaccharide" formalCharge="-2" dictRef="dictChondroitin-sulfate-disaccharides"> <atomArray> <atom id="Chondroitin-sulfate-disaccharides-atom1" elementType="O" x2="-22568.0" y2="-50827.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom2" elementType="C" x2="-29713.0" y2="-46702.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom3" elementType="C" x2="-29713.0" y2="-38452.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom4" elementType="C" x2="-22568.0" y2="-34327.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom5" elementType="C" x2="-15424.0" y2="-38452.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom6" elementType="C" x2="-15424.0" y2="-46702.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom7" elementType="O" x2="-22568.0" y2="-22820.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom8" elementType="C" x2="-31892.0" y2="-13845.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom9" elementType="O" x2="-39036.0" y2="-17970.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom10" elementType="C" x2="-46181.0" y2="-13845.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom11" elementType="C" x2="-46181.0" y2="-5595.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom12" elementType="C" x2="-39036.0" y2="-1470.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom13" elementType="C" x2="-31892.0" y2="-5595.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom14" elementType="O" x2="-8279.0" y2="-50827.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom15" elementType="N" x2="-8279.0" y2="-34327.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom16" elementType="O" x2="-24747.0" y2="-1470.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom17" elementType="O" x2="-53326.0" y2="-1470.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom18" elementType="C" x2="-53326.0" y2="-17970.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom19" elementType="O" x2="-39036.0" y2="6780.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom20" elementType="O" x2="-36858.0" y2="-34327.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom21" elementType="C" x2="-36858.0" y2="-50827.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom22" elementType="O" x2="-36858.0" y2="-59077.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom23" elementType="O" x2="-53326.0" y2="-26220.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom24" elementType="O" x2="-60471.0" y2="-13845.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom25" elementType="C" x2="-8279.0" y2="-26077.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom26" elementType="O" x2="-15424.0" y2="-21952.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom27" elementType="C" x2="-1134.0" y2="-21952.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom28" elementType="S" x2="-16497.0" y2="-1470.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom29" elementType="O" x2="-8247.0" y2="-1470.0" formalCharge="-1"/> <atom id="Chondroitin-sulfate-disaccharides-atom30" elementType="O" x2="-16497.0" y2="-9720.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom31" elementType="O" x2="-16497.0" y2="6780.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom32" elementType="S" x2="-45108.0" y2="-34327.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom33" elementType="O" x2="-53358.0" y2="-34327.0" formalCharge="-1"/> <atom id="Chondroitin-sulfate-disaccharides-atom34" elementType="O" x2="-45108.0" y2="-42577.0"/> <atom id="Chondroitin-sulfate-disaccharides-atom35" elementType="O" x2="-45108.0" y2="-26077.0"/> </atomArray> <bondArray> <bond id="Chondroitin-sulfate-disaccharides-bond1" atomRefs="Chondroitin-sulfate-disaccharides-atom1 Chondroitin-sulfate-disaccharides-atom2" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond2" atomRefs="Chondroitin-sulfate-disaccharides-atom2 Chondroitin-sulfate-disaccharides-atom3" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond3" atomRefs="Chondroitin-sulfate-disaccharides-atom3 Chondroitin-sulfate-disaccharides-atom4" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond4" atomRefs="Chondroitin-sulfate-disaccharides-atom4 Chondroitin-sulfate-disaccharides-atom5" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond5" atomRefs="Chondroitin-sulfate-disaccharides-atom5 Chondroitin-sulfate-disaccharides-atom6" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond6" atomRefs="Chondroitin-sulfate-disaccharides-atom1 Chondroitin-sulfate-disaccharides-atom6" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond7" atomRefs="Chondroitin-sulfate-disaccharides-atom4 Chondroitin-sulfate-disaccharides-atom7" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond8" atomRefs="Chondroitin-sulfate-disaccharides-atom8 Chondroitin-sulfate-disaccharides-atom7" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond9" atomRefs="Chondroitin-sulfate-disaccharides-atom13 Chondroitin-sulfate-disaccharides-atom8" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond10" atomRefs="Chondroitin-sulfate-disaccharides-atom9 Chondroitin-sulfate-disaccharides-atom8" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond11" atomRefs="Chondroitin-sulfate-disaccharides-atom9 Chondroitin-sulfate-disaccharides-atom10" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond12" atomRefs="Chondroitin-sulfate-disaccharides-atom10 Chondroitin-sulfate-disaccharides-atom11" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond13" atomRefs="Chondroitin-sulfate-disaccharides-atom11 Chondroitin-sulfate-disaccharides-atom12" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond14" atomRefs="Chondroitin-sulfate-disaccharides-atom12 Chondroitin-sulfate-disaccharides-atom13" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond15" atomRefs="Chondroitin-sulfate-disaccharides-atom6 Chondroitin-sulfate-disaccharides-atom14" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond16" atomRefs="Chondroitin-sulfate-disaccharides-atom5 Chondroitin-sulfate-disaccharides-atom15" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond17" atomRefs="Chondroitin-sulfate-disaccharides-atom13 Chondroitin-sulfate-disaccharides-atom16" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond18" atomRefs="Chondroitin-sulfate-disaccharides-atom11 Chondroitin-sulfate-disaccharides-atom17" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond19" atomRefs="Chondroitin-sulfate-disaccharides-atom10 Chondroitin-sulfate-disaccharides-atom18" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond20" atomRefs="Chondroitin-sulfate-disaccharides-atom12 Chondroitin-sulfate-disaccharides-atom19" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond21" atomRefs="Chondroitin-sulfate-disaccharides-atom3 Chondroitin-sulfate-disaccharides-atom20" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond22" atomRefs="Chondroitin-sulfate-disaccharides-atom2 Chondroitin-sulfate-disaccharides-atom21" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond23" atomRefs="Chondroitin-sulfate-disaccharides-atom21 Chondroitin-sulfate-disaccharides-atom22" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond24" atomRefs="Chondroitin-sulfate-disaccharides-atom18 Chondroitin-sulfate-disaccharides-atom23" order="2"/> <bond id="Chondroitin-sulfate-disaccharides-bond25" atomRefs="Chondroitin-sulfate-disaccharides-atom18 Chondroitin-sulfate-disaccharides-atom24" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond26" atomRefs="Chondroitin-sulfate-disaccharides-atom15 Chondroitin-sulfate-disaccharides-atom25" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond27" atomRefs="Chondroitin-sulfate-disaccharides-atom25 Chondroitin-sulfate-disaccharides-atom26" order="2"/> <bond id="Chondroitin-sulfate-disaccharides-bond28" atomRefs="Chondroitin-sulfate-disaccharides-atom25 Chondroitin-sulfate-disaccharides-atom27" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond29" atomRefs="Chondroitin-sulfate-disaccharides-atom16 Chondroitin-sulfate-disaccharides-atom28" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond30" atomRefs="Chondroitin-sulfate-disaccharides-atom28 Chondroitin-sulfate-disaccharides-atom29" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond31" atomRefs="Chondroitin-sulfate-disaccharides-atom28 Chondroitin-sulfate-disaccharides-atom30" order="2"/> <bond id="Chondroitin-sulfate-disaccharides-bond32" atomRefs="Chondroitin-sulfate-disaccharides-atom28 Chondroitin-sulfate-disaccharides-atom31" order="2"/> <bond id="Chondroitin-sulfate-disaccharides-bond33" atomRefs="Chondroitin-sulfate-disaccharides-atom20 Chondroitin-sulfate-disaccharides-atom32" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond34" atomRefs="Chondroitin-sulfate-disaccharides-atom32 Chondroitin-sulfate-disaccharides-atom33" order="1"/> <bond id="Chondroitin-sulfate-disaccharides-bond35" atomRefs="Chondroitin-sulfate-disaccharides-atom32 Chondroitin-sulfate-disaccharides-atom34" order="2"/> <bond id="Chondroitin-sulfate-disaccharides-bond36" atomRefs="Chondroitin-sulfate-disaccharides-atom32 Chondroitin-sulfate-disaccharides-atom35" order="2"/> </bondArray> <formula concise="H 21 S 2 N 1 C 14 O 18"/> <float title="molecularWeight" units="g/mol">555.436</float> <string title="smiles">C(O)(=O)C1(C(O)C(O)C(OS(=O)(=O)[O-])C(O1)OC2(C(NC(C)=O)C(O)OC(CO)C(OS(=O)(=O)[O-])2))</string> </molecule> </cml>
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| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC14H16N2O4S%2Fc1-10-12%2818%2915-14%2819%2916%289-20-8-7-17%2913%2810%2921-11-5-3-2-4-6-11%2Fh2-6%2C17H%2C7-9H2%2C1H3%2C%28H%2C15%2C18%2C19%29
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| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC4H6O3%2Fc1-3%282-5%294%286%297%2Fh2-3H%2C1H3%2C%28H%2C6%2C7%29
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| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FH2O%2Fh1H2%2Fi%2FhT2
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| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC10H18O3%2Fc11-9-7-5-3-1-2-4-6-8-10%2812%2913%2Fh9H%2C1-8H2%2C%28H%2C12%2C13%29
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| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC9H10O4%2Fc10-7-3-1-6%282-4-7%295-8%2811%299%2812%2913%2Fh1%2C3%2C5%2C7%2C10H%2C2%2C4H2%2C%28H%2C12%2C13%29%2Fp-1
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| http://biocyc.org/biopax/bi... |
<cml> <molecule id="PICOLINATE" title="picolinate" formalCharge="-1" dictRef="dictPICOLINATE"> <atomArray> <atom id="PICOLINATE-atom1" elementType="C" x2="56250.0" y2="52860.0"/> <atom id="PICOLINATE-atom2" elementType="C" x2="-10840.0" y2="4070.0"/> <atom id="PICOLINATE-atom3" elementType="N" x2="-84710.0" y2="35920.0"/> <atom id="PICOLINATE-atom4" elementType="O" x2="46760.0" y2="134180.0"/> <atom id="PICOLINATE-atom5" elementType="O" x2="130110.0" y2="21010.0" formalCharge="-1"/> <atom id="PICOLINATE-atom6" elementType="C" x2="-153150.0" y2="-11520.0"/> <atom id="PICOLINATE-atom7" elementType="C" x2="-2710.0" y2="-79290.0"/> <atom id="PICOLINATE-atom8" elementType="C" x2="-143670.0" y2="-92160.0"/> <atom id="PICOLINATE-atom9" elementType="C" x2="-68440.0" y2="-126050.0"/> </atomArray> <bondArray> <bond id="PICOLINATE-bond1" atomRefs="PICOLINATE-atom2 PICOLINATE-atom1" order="1"/> <bond id="PICOLINATE-bond2" atomRefs="PICOLINATE-atom3 PICOLINATE-atom2" order="2"/> <bond id="PICOLINATE-bond3" atomRefs="PICOLINATE-atom4 PICOLINATE-atom1" order="2"/> <bond id="PICOLINATE-bond4" atomRefs="PICOLINATE-atom5 PICOLINATE-atom1" order="1"/> <bond id="PICOLINATE-bond5" atomRefs="PICOLINATE-atom6 PICOLINATE-atom3" order="1"/> <bond id="PICOLINATE-bond6" atomRefs="PICOLINATE-atom2 PICOLINATE-atom7" order="1"/> <bond id="PICOLINATE-bond7" atomRefs="PICOLINATE-atom9 PICOLINATE-atom8" order="1"/> <bond id="PICOLINATE-bond8" atomRefs="PICOLINATE-atom7 PICOLINATE-atom9" order="2"/> <bond id="PICOLINATE-bond9" atomRefs="PICOLINATE-atom8 PICOLINATE-atom6" order="2"/> </bondArray> <formula concise="H 4 O 2 N 1 C 6"/> <float title="molecularWeight" units="g/mol">122.103</float> <string title="smiles">C1(=CC=CC(=N1)C([O-])=O)</string> </molecule> </cml>
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| http://biocyc.org/biopax/bi... |
<cml> <molecule id="Phytoceramides" title="a phytoceramide" formalCharge="0"> <atomArray> <atom id="Phytoceramides-atom1" elementType="C" x2="-2564.0" y2="-615385.0"/> <atom id="Phytoceramides-atom2" elementType="N" x2="774359.0" y2="-807692.0"/> <atom id="Phytoceramides-atom3" elementType="C" x2="220513.0" y2="-615385.0"/> <atom id="Phytoceramides-atom4" elementType="O" x2="887180.0" y2="-1000000.0"/> <atom id="Phytoceramides-atom5" elementType="C" x2="441026.0" y2="-615385.0"/> <atom id="Phytoceramides-atom6" elementType="O" x2="664103.0" y2="-487179.0"/> <atom id="Phytoceramides-atom7" elementType="C" x2="664103.0" y2="-615385.0"/> <atom id="Phytoceramides-atom8" elementType="C" x2="887180.0" y2="-615385.0"/> <atom id="Phytoceramides-atom9" elementType="C" x2="-1000000.0" y2="-679487.0"/> <atom id="Phytoceramides-atom10" elementType="C" x2="-889744.0" y2="-615385.0"/> <atom id="Phytoceramides-atom11" elementType="C" x2="-779487.0" y2="-679487.0"/> <atom id="Phytoceramides-atom12" elementType="C" x2="-669231.0" y2="-615385.0"/> <atom id="Phytoceramides-atom13" elementType="C" x2="-556410.0" y2="-679487.0"/> <atom id="Phytoceramides-atom14" elementType="C" x2="-446154.0" y2="-615385.0"/> <atom id="Phytoceramides-atom15" elementType="C" x2="-335897.0" y2="-679487.0"/> <atom id="Phytoceramides-atom16" elementType="C" x2="-223077.0" y2="-615385.0"/> <atom id="Phytoceramides-atom17" elementType="C" x2="-112821.0" y2="-679487.0"/> <atom id="Phytoceramides-atom18" elementType="O" x2="553846.0" y2="-787179.0"/> <atom id="Phytoceramides-atom19" elementType="C" x2="107692.0" y2="-679487.0"/> <atom id="Phytoceramides-atom20" elementType="C" x2="887180.0" y2="-871795.0"/> <atom id="Phytoceramides-atom21" elementType="C" x2="330769.0" y2="-679487.0"/> <atom id="Phytoceramides-atom22" elementType="R" x2="997436.0" y2="-807692.0"/> <atom id="Phytoceramides-atom23" elementType="C" x2="553846.0" y2="-679487.0"/> <atom id="Phytoceramides-atom24" elementType="C" x2="774359.0" y2="-679487.0"/> <atom id="Phytoceramides-atom25" elementType="O" x2="997436.0" y2="-679487.0"/> </atomArray> <bondArray> <bond id="Phytoceramides-bond1" atomRefs="Phytoceramides-atom24 Phytoceramides-atom8" order="1"/> <bond id="Phytoceramides-bond2" atomRefs="Phytoceramides-atom24 Phytoceramides-atom2" order="1"/> <bond id="Phytoceramides-bond3" atomRefs="Phytoceramides-atom23 Phytoceramides-atom18" order="1"/> <bond id="Phytoceramides-bond4" atomRefs="Phytoceramides-atom23 Phytoceramides-atom7" order="1"/> <bond id="Phytoceramides-bond5" atomRefs="Phytoceramides-atom21 Phytoceramides-atom5" order="1"/> <bond id="Phytoceramides-bond6" atomRefs="Phytoceramides-atom20 Phytoceramides-atom4" order="2"/> <bond id="Phytoceramides-bond7" atomRefs="Phytoceramides-atom20 Phytoceramides-atom22" order="1"/> <bond id="Phytoceramides-bond8" atomRefs="Phytoceramides-atom19 Phytoceramides-atom3" order="1"/> <bond id="Phytoceramides-bond9" atomRefs="Phytoceramides-atom17 Phytoceramides-atom1" order="1"/> <bond id="Phytoceramides-bond10" atomRefs="Phytoceramides-atom16 Phytoceramides-atom17" order="1"/> <bond id="Phytoceramides-bond11" atomRefs="Phytoceramides-atom15 Phytoceramides-atom16" order="1"/> <bond id="Phytoceramides-bond12" atomRefs="Phytoceramides-atom14 Phytoceramides-atom15" order="1"/> <bond id="Phytoceramides-bond13" atomRefs="Phytoceramides-atom13 Phytoceramides-atom14" order="1"/> <bond id="Phytoceramides-bond14" atomRefs="Phytoceramides-atom12 Phytoceramides-atom13" order="1"/> <bond id="Phytoceramides-bond15" atomRefs="Phytoceramides-atom11 Phytoceramides-atom12" order="1"/> <bond id="Phytoceramides-bond16" atomRefs="Phytoceramides-atom10 Phytoceramides-atom11" order="1"/> <bond id="Phytoceramides-bond17" atomRefs="Phytoceramides-atom9 Phytoceramides-atom10" order="1"/> <bond id="Phytoceramides-bond18" atomRefs="Phytoceramides-atom8 Phytoceramides-atom25" order="1"/> <bond id="Phytoceramides-bond19" atomRefs="Phytoceramides-atom7 Phytoceramides-atom24" order="1"/> <bond id="Phytoceramides-bond20" atomRefs="Phytoceramides-atom7 Phytoceramides-atom6" order="1"/> <bond id="Phytoceramides-bond21" atomRefs="Phytoceramides-atom5 Phytoceramides-atom23" order="1"/> <bond id="Phytoceramides-bond22" atomRefs="Phytoceramides-atom3 Phytoceramides-atom21" order="1"/> <bond id="Phytoceramides-bond23" atomRefs="Phytoceramides-atom2 Phytoceramides-atom20" order="1"/> <bond id="Phytoceramides-bond24" atomRefs="Phytoceramides-atom1 Phytoceramides-atom19" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(O)C(C(O)C(CCCCCCCCCCCCCC)O)NC([R])=O</string> </molecule> </cml>
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| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC6H8O2%2Fc1-2-3-4-5-6%287%298%2Fh2-5H%2C1H3%2C%28H%2C7%2C8%29
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| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2
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| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FCH4O%2Fc1-2%2Fh2H%2C1H3
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| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC6H10O4%2Fc1-2-4%287%293-5%288%296%289%2910%2Fh4%2C7H%2C2-3H2%2C1H3%2C%28H%2C9%2C10%29
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| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC12H18N4O7P2S.ClH%2Fc1-8-11%283-4-22-25%2820%2C21%2923-24%2817%2C18%2919%2926-7-16%288%296-10-5-14-9%282%2915-12%2810%2913%3B%2Fh5%2C7H%2C3-4%2C6H2%2C1-2H3%2C%28H4-%2C13%2C14%2C15%2C17%2C18%2C19%2C20%2C21%29%3B1H
|
| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC4H11NS%2Fc1-6-4-2-3-5%2Fh2-5H2%2C1H3
|
| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC17H25NO3%2Fc1-18%282%2912-13-21-16%2819%2915%2814-8-4-3-5-9-14%2917%2820%2910-6-7-11-17%2Fh3-5%2C8-9%2C15%2C20H%2C6-7%2C10-13H2%2C1-2H3%2Ft15-%2Fm0%2Fs1
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| http://biocyc.org/biopax/bi... |
<cml> <molecule id="CPD-7658" title="(S)-amphetamine" formalCharge="1" dictRef="dictCPD-7658"> <atomArray> <atom id="CPD-7658-atom1" elementType="C" x2="-5625.0" y2="-8875.0"/> <atom id="CPD-7658-atom2" elementType="C" x2="-12770.0" y2="-4750.0"/> <atom id="CPD-7658-atom3" elementType="C" x2="-12770.0" y2="3500.0"/> <atom id="CPD-7658-atom4" elementType="C" x2="-5625.0" y2="7625.0"/> <atom id="CPD-7658-atom5" elementType="C" x2="1520.0" y2="3500.0"/> <atom id="CPD-7658-atom6" elementType="C" x2="1520.0" y2="-4750.0"/> <atom id="CPD-7658-atom7" elementType="C" x2="-5625.0" y2="-17124.0"/> <atom id="CPD-7658-atom8" elementType="C" x2="1520.0" y2="-21249.0"/> <atom id="CPD-7658-atom9" elementType="C" x2="9001.0" y2="-17772.0"/> <atom id="CPD-7658-atom10" elementType="N" x2="1155.0" y2="-29491.0" formalCharge="1"/> </atomArray> <bondArray> <bond id="CPD-7658-bond1" atomRefs="CPD-7658-atom8 CPD-7658-atom10" order="1"/> <bond id="CPD-7658-bond2" atomRefs="CPD-7658-atom8 CPD-7658-atom9" order="1"/> <bond id="CPD-7658-bond3" atomRefs="CPD-7658-atom7 CPD-7658-atom8" order="1"/> <bond id="CPD-7658-bond4" atomRefs="CPD-7658-atom1 CPD-7658-atom7" order="1"/> <bond id="CPD-7658-bond5" atomRefs="CPD-7658-atom6 CPD-7658-atom5" order="1"/> <bond id="CPD-7658-bond6" atomRefs="CPD-7658-atom5 CPD-7658-atom4" order="2"/> <bond id="CPD-7658-bond7" atomRefs="CPD-7658-atom4 CPD-7658-atom3" order="1"/> <bond id="CPD-7658-bond8" atomRefs="CPD-7658-atom3 CPD-7658-atom2" order="2"/> <bond id="CPD-7658-bond9" atomRefs="CPD-7658-atom1 CPD-7658-atom6" order="2"/> <bond id="CPD-7658-bond10" atomRefs="CPD-7658-atom2 CPD-7658-atom1" order="1"/> </bondArray> <formula concise="H 14 N 1 C 9"/> <float title="molecularWeight" units="g/mol">136.216</float> <string title="smiles">CC(CC1(C=CC=CC=1))[N+]</string> </molecule> </cml>
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| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC31H51NO29S%2Fc1-6%2836%2932-11-15%2840%2921%2861-62%2849%2C50%2951%299%284-35%2955-28%2811%2959-24-16%2841%2918%2843%2929%2860-25%2824%2926%2846%2947%2957-23-14%2839%298%283-34%2954-31%2820%2823%2945%2958-22-13%2838%297%282-33%2953-30%2819%2822%2944%2956-10-5-52-27%2848%2917%2842%2912%2810%2937%2Fh7-25%2C27-31%2C33-35%2C37-45%2C48H%2C2-5H2%2C1H3%2C%28H%2C32%2C36%29%28H%2C46%2C47%29%28H%2C49%2C50%2C51%29%2Ft7-%2C8-%2C9-%2C10-%2C11-%2C12%2B%2C13%2B%2C14%2B%2C15-%2C16-%2C17-%2C18-%2C19-%2C20-%2C21%2B%2C22%2B%2C23%2B%2C24%2B%2C25%2B%2C27-%2C28%2B%2C29-%2C30%2B%2C31%2B%2Fm1%2Fs1
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| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC11H14NO9P%2Fc13-8-7%285-20-22%2817%2C18%2919%2921-10%289%288%2914%2912-3-1-2-6%284-12%2911%2815%2916%2Fh1-4%2C7-10%2C13-14H%2C5H2%2C%28H2-%2C15%2C16%2C17%2C18%2C19%29%2Fp%2B1%2Ft7-%2C8-%2C9-%2C10-%2Fm1%2Fs1
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| http://biocyc.org/biopax/bi... |
<cml> <molecule id="CPD-11876" title="3-methoxy-4-hydroxyphenylglycolaldehyde" formalCharge="0" dictRef="dictCPD-11876"> <atomArray> <atom id="CPD-11876-atom1" elementType="C" x2="0.0" y2="-2652.0"/> <atom id="CPD-11876-atom2" elementType="C" x2="-7145.0" y2="1473.0"/> <atom id="CPD-11876-atom3" elementType="C" x2="-7145.0" y2="9723.0"/> <atom id="CPD-11876-atom4" elementType="C" x2="0.0" y2="13848.0"/> <atom id="CPD-11876-atom5" elementType="C" x2="7145.0" y2="9723.0"/> <atom id="CPD-11876-atom6" elementType="C" x2="7145.0" y2="1473.0"/> <atom id="CPD-11876-atom7" elementType="O" x2="0.0" y2="22098.0"/> <atom id="CPD-11876-atom8" elementType="O" x2="-14289.0" y2="13848.0"/> <atom id="CPD-11876-atom9" elementType="C" x2="-21262.0" y2="9438.0"/> <atom id="CPD-11876-atom10" elementType="C" x2="0.0" y2="-10902.0"/> <atom id="CPD-11876-atom11" elementType="C" x2="7145.0" y2="-15027.0"/> <atom id="CPD-11876-atom12" elementType="O" x2="-7145.0" y2="-15027.0"/> <atom id="CPD-11876-atom13" elementType="O" x2="7145.0" y2="-23277.0"/> </atomArray> <bondArray> <bond id="CPD-11876-bond1" atomRefs="CPD-11876-atom1 CPD-11876-atom2" order="2"/> <bond id="CPD-11876-bond2" atomRefs="CPD-11876-atom2 CPD-11876-atom3" order="1"/> <bond id="CPD-11876-bond3" atomRefs="CPD-11876-atom3 CPD-11876-atom4" order="2"/> <bond id="CPD-11876-bond4" atomRefs="CPD-11876-atom4 CPD-11876-atom5" order="1"/> <bond id="CPD-11876-bond5" atomRefs="CPD-11876-atom5 CPD-11876-atom6" order="2"/> <bond id="CPD-11876-bond6" atomRefs="CPD-11876-atom1 CPD-11876-atom6" order="1"/> <bond id="CPD-11876-bond7" atomRefs="CPD-11876-atom4 CPD-11876-atom7" order="1"/> <bond id="CPD-11876-bond8" atomRefs="CPD-11876-atom3 CPD-11876-atom8" order="1"/> <bond id="CPD-11876-bond9" atomRefs="CPD-11876-atom8 CPD-11876-atom9" order="1"/> <bond id="CPD-11876-bond10" atomRefs="CPD-11876-atom1 CPD-11876-atom10" order="1"/> <bond id="CPD-11876-bond11" atomRefs="CPD-11876-atom10 CPD-11876-atom11" order="1"/> <bond id="CPD-11876-bond12" atomRefs="CPD-11876-atom10 CPD-11876-atom12" order="1"/> <bond id="CPD-11876-bond13" atomRefs="CPD-11876-atom11 CPD-11876-atom13" order="2"/> </bondArray> <formula concise="H 10 O 4 C 9"/> <float title="molecularWeight" units="g/mol">182.176</float> <string title="smiles">COC1(=C(O)C=CC(C(O)C=O)=C1)</string> </molecule> </cml>
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| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC10H8O3%2Fc1-6-4-10%2812%2913-9-5-7%2811%292-3-8%286%299%2Fh2-5%2C11H%2C1H3
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| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC10H12N2O%2Fc11-4-3-7-6-12-10-2-1-8%2813%295-9%287%2910%2Fh1-2%2C5-6%2C12-13H%2C3-4%2C11H2
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| http://biocyc.org/biopax/bi... |
<cml> <molecule id="CPD-11578" title="indoleacrylate" formalCharge="0" dictRef="dictCPD-11578"> <atomArray> <atom id="CPD-11578-atom1" elementType="O" x2="59868.0" y2="-16183.0"/> <atom id="CPD-11578-atom2" elementType="O" x2="46286.0" y2="-20622.0"/> <atom id="CPD-11578-atom3" elementType="N" x2="38597.0" y2="16183.0"/> <atom id="CPD-11578-atom4" elementType="C" x2="30791.0" y2="5418.0"/> <atom id="CPD-11578-atom5" elementType="C" x2="30791.0" y2="13668.0"/> <atom id="CPD-11578-atom6" elementType="C" x2="38597.0" y2="2904.0"/> <atom id="CPD-11578-atom7" elementType="C" x2="43412.0" y2="9543.0"/> <atom id="CPD-11578-atom8" elementType="C" x2="23645.0" y2="1293.0"/> <atom id="CPD-11578-atom9" elementType="C" x2="23645.0" y2="17793.0"/> <atom id="CPD-11578-atom10" elementType="C" x2="41159.0" y2="-4938.0"/> <atom id="CPD-11578-atom11" elementType="C" x2="16500.0" y2="5418.0"/> <atom id="CPD-11578-atom12" elementType="C" x2="16500.0" y2="13668.0"/> <atom id="CPD-11578-atom13" elementType="C" x2="49232.0" y2="-6639.0"/> <atom id="CPD-11578-atom14" elementType="C" x2="51795.0" y2="-14482.0"/> </atomArray> <bondArray> <bond id="CPD-11578-bond1" atomRefs="CPD-11578-atom1 CPD-11578-atom14" order="1"/> <bond id="CPD-11578-bond2" atomRefs="CPD-11578-atom2 CPD-11578-atom14" order="2"/> <bond id="CPD-11578-bond3" atomRefs="CPD-11578-atom3 CPD-11578-atom5" order="1"/> <bond id="CPD-11578-bond4" atomRefs="CPD-11578-atom3 CPD-11578-atom7" order="1"/> <bond id="CPD-11578-bond5" atomRefs="CPD-11578-atom4 CPD-11578-atom5" order="1"/> <bond id="CPD-11578-bond6" atomRefs="CPD-11578-atom4 CPD-11578-atom6" order="1"/> <bond id="CPD-11578-bond7" atomRefs="CPD-11578-atom4 CPD-11578-atom8" order="2"/> <bond id="CPD-11578-bond8" atomRefs="CPD-11578-atom5 CPD-11578-atom9" order="2"/> <bond id="CPD-11578-bond9" atomRefs="CPD-11578-atom6 CPD-11578-atom7" order="2"/> <bond id="CPD-11578-bond10" atomRefs="CPD-11578-atom6 CPD-11578-atom10" order="1"/> <bond id="CPD-11578-bond11" atomRefs="CPD-11578-atom8 CPD-11578-atom11" order="1"/> <bond id="CPD-11578-bond12" atomRefs="CPD-11578-atom9 CPD-11578-atom12" order="1"/> <bond id="CPD-11578-bond13" atomRefs="CPD-11578-atom10 CPD-11578-atom13" order="2"/> <bond id="CPD-11578-bond14" atomRefs="CPD-11578-atom11 CPD-11578-atom12" order="2"/> <bond id="CPD-11578-bond15" atomRefs="CPD-11578-atom13 CPD-11578-atom14" order="1"/> </bondArray> <formula concise="H 9 C 11 N 1 O 2"/> <float title="molecularWeight" units="g/mol">187.198</float> <string title="smiles">C12(=CC=CC=C1NC=C(C=CC(=O)O)2)</string> </molecule> </cml>
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| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC16H32O2%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16%2817%2918%2Fh2-15H2%2C1H3%2C%28H%2C17%2C18%29%2Fp-1
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| http://biocyc.org/biopax/bi... |
<cml> <molecule id="Heparan-sulfate-3-N-disulfate" title="[heparan sulfate]-alpha-D-N-sulfoglucosamine-3-O-sulfate" formalCharge="-2" dictRef="dictHeparan-sulfate-3-N-disulfate"> <atomArray> <atom id="Heparan-sulfate-3-N-disulfate-atom1" elementType="O" x2="-25929.0" y2="-10607.0"/> <atom id="Heparan-sulfate-3-N-disulfate-atom2" elementType="C" x2="-33073.0" y2="-6482.0"/> <atom id="Heparan-sulfate-3-N-disulfate-atom3" elementType="C" x2="-33073.0" y2="1768.0"/> <atom id="Heparan-sulfate-3-N-disulfate-atom4" elementType="C" x2="-25929.0" y2="5893.0"/> <atom id="Heparan-sulfate-3-N-disulfate-atom5" elementType="C" x2="-18784.0" y2="1768.0"/> <atom id="Heparan-sulfate-3-N-disulfate-atom6" elementType="C" x2="-18784.0" y2="-6482.0"/> <atom id="Heparan-sulfate-3-N-disulfate-atom7" elementType="O" x2="-11639.0" y2="-10607.0"/> <atom id="Heparan-sulfate-3-N-disulfate-atom8" elementType="N" x2="-12950.0" y2="7602.0"/> <atom id="Heparan-sulfate-3-N-disulfate-atom9" elementType="O" x2="-25929.0" y2="14143.0"/> <atom id="Heparan-sulfate-3-N-disulfate-atom10" elementType="O" x2="-40218.0" y2="5893.0"/> <atom id="Heparan-sulfate-3-N-disulfate-atom11" elementType="C" x2="-38907.0" y2="-12316.0"/> <atom id="Heparan-sulfate-3-N-disulfate-atom12" elementType="O" x2="-46052.0" y2="-8191.0"/> <atom id="Heparan-sulfate-3-N-disulfate-atom13" elementType="R1" x2="-11639.0" y2="-18857.0"/> <atom id="Heparan-sulfate-3-N-disulfate-atom14" elementType="R2" x2="-40218.0" y2="14143.0"/> <atom id="Heparan-sulfate-3-N-disulfate-atom15" elementType="S" x2="-25929.0" y2="22393.0"/> <atom id="Heparan-sulfate-3-N-disulfate-atom16" elementType="O" x2="-25929.0" y2="30643.0" formalCharge="-1"/> <atom id="Heparan-sulfate-3-N-disulfate-atom17" elementType="O" x2="-17679.0" y2="22393.0"/> <atom id="Heparan-sulfate-3-N-disulfate-atom18" elementType="O" x2="-34179.0" y2="22393.0"/> <atom id="Heparan-sulfate-3-N-disulfate-atom19" elementType="S" x2="-4700.0" y2="7602.0"/> <atom id="Heparan-sulfate-3-N-disulfate-atom20" elementType="O" x2="3550.0" y2="7602.0" formalCharge="-1"/> <atom id="Heparan-sulfate-3-N-disulfate-atom21" elementType="O" x2="-4700.0" y2="-648.0"/> <atom id="Heparan-sulfate-3-N-disulfate-atom22" elementType="O" x2="-4700.0" y2="15852.0"/> </atomArray> <bondArray> <bond id="Heparan-sulfate-3-N-disulfate-bond1" atomRefs="Heparan-sulfate-3-N-disulfate-atom1 Heparan-sulfate-3-N-disulfate-atom2" order="1"/> <bond id="Heparan-sulfate-3-N-disulfate-bond2" atomRefs="Heparan-sulfate-3-N-disulfate-atom2 Heparan-sulfate-3-N-disulfate-atom3" order="1"/> <bond id="Heparan-sulfate-3-N-disulfate-bond3" atomRefs="Heparan-sulfate-3-N-disulfate-atom3 Heparan-sulfate-3-N-disulfate-atom4" order="1"/> <bond id="Heparan-sulfate-3-N-disulfate-bond4" atomRefs="Heparan-sulfate-3-N-disulfate-atom4 Heparan-sulfate-3-N-disulfate-atom5" order="1"/> <bond id="Heparan-sulfate-3-N-disulfate-bond5" atomRefs="Heparan-sulfate-3-N-disulfate-atom5 Heparan-sulfate-3-N-disulfate-atom6" order="1"/> <bond id="Heparan-sulfate-3-N-disulfate-bond6" atomRefs="Heparan-sulfate-3-N-disulfate-atom1 Heparan-sulfate-3-N-disulfate-atom6" order="1"/> <bond id="Heparan-sulfate-3-N-disulfate-bond7" atomRefs="Heparan-sulfate-3-N-disulfate-atom6 Heparan-sulfate-3-N-disulfate-atom7" order="1"/> <bond id="Heparan-sulfate-3-N-disulfate-bond8" atomRefs="Heparan-sulfate-3-N-disulfate-atom5 Heparan-sulfate-3-N-disulfate-atom8" order="1"/> <bond id="Heparan-sulfate-3-N-disulfate-bond9" atomRefs="Heparan-sulfate-3-N-disulfate-atom4 Heparan-sulfate-3-N-disulfate-atom9" order="1"/> <bond id="Heparan-sulfate-3-N-disulfate-bond10" atomRefs="Heparan-sulfate-3-N-disulfate-atom3 Heparan-sulfate-3-N-disulfate-atom10" order="1"/> <bond id="Heparan-sulfate-3-N-disulfate-bond11" atomRefs="Heparan-sulfate-3-N-disulfate-atom2 Heparan-sulfate-3-N-disulfate-atom11" order="1"/> <bond id="Heparan-sulfate-3-N-disulfate-bond12" atomRefs="Heparan-sulfate-3-N-disulfate-atom11 Heparan-sulfate-3-N-disulfate-atom12" order="1"/> <bond id="Heparan-sulfate-3-N-disulfate-bond13" atomRefs="Heparan-sulfate-3-N-disulfate-atom7 Heparan-sulfate-3-N-disulfate-atom13" order="1"/> <bond id="Heparan-sulfate-3-N-disulfate-bond14" atomRefs="Heparan-sulfate-3-N-disulfate-atom10 Heparan-sulfate-3-N-disulfate-atom14" order="1"/> <bond id="Heparan-sulfate-3-N-disulfate-bond15" atomRefs="Heparan-sulfate-3-N-disulfate-atom9 Heparan-sulfate-3-N-disulfate-atom15" order="1"/> <bond id="Heparan-sulfate-3-N-disulfate-bond16" atomRefs="Heparan-sulfate-3-N-disulfate-atom15 Heparan-sulfate-3-N-disulfate-atom16" order="1"/> <bond id="Heparan-sulfate-3-N-disulfate-bond17" atomRefs="Heparan-sulfate-3-N-disulfate-atom15 Heparan-sulfate-3-N-disulfate-atom17" order="2"/> <bond id="Heparan-sulfate-3-N-disulfate-bond18" atomRefs="Heparan-sulfate-3-N-disulfate-atom15 Heparan-sulfate-3-N-disulfate-atom18" order="2"/> <bond id="Heparan-sulfate-3-N-disulfate-bond19" atomRefs="Heparan-sulfate-3-N-disulfate-atom8 Heparan-sulfate-3-N-disulfate-atom19" order="1"/> <bond id="Heparan-sulfate-3-N-disulfate-bond20" atomRefs="Heparan-sulfate-3-N-disulfate-atom19 Heparan-sulfate-3-N-disulfate-atom20" order="1"/> <bond id="Heparan-sulfate-3-N-disulfate-bond21" atomRefs="Heparan-sulfate-3-N-disulfate-atom19 Heparan-sulfate-3-N-disulfate-atom21" order="2"/> <bond id="Heparan-sulfate-3-N-disulfate-bond22" atomRefs="Heparan-sulfate-3-N-disulfate-atom19 Heparan-sulfate-3-N-disulfate-atom22" order="2"/> </bondArray> <formula concise=""/> <string title="smiles">C(O)C1(C(O[R2])C(OS(=O)(=O)[O-])C(NS(=O)(=O)[O-])C(O[R1])O1)</string> </molecule> </cml>
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| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC5H10O2%2Fc1-4%282%293-5%286%297%2Fh4H%2C3H2%2C1-2H3%2C%28H%2C6%2C7%29%2Fp-1
|
| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC17H34O3%2Fc1-3-4-5-6-7-8-9-10-11-12-13-14-15-16%2820-2%2917%2818%2919%2Fh16H%2C3-15H2%2C1-2H3%2C%28H%2C18%2C19%29
|
| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC18H32O2%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18%2819%2920%2Fh6-7%2C9-10H%2C2-5%2C8%2C11-17H2%2C1H3%2C%28H%2C19%2C20%29%2Fp-1%2Fb7-6-%2C10-9-
|
| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC9H14N3O8P%2Fc10-5-1-2-12%289%2815%2911-5%298-7%2814%296%2813%294%2820-8%293-19-21%2816%2C17%2918%2Fh1-2%2C4%2C6-8%2C13-14H%2C3H2%2C%28H2%2C10%2C11%2C15%29%28H2%2C16%2C17%2C18%29%2Ft4-%2C6-%2C7-%2C8-%2Fm1%2Fs1
|
| http://biocyc.org/biopax/bi... |
<cml> <molecule id="Thyroglobulin-aminoacrylates" title="[thyroglobulin]-aminoacrylate" formalCharge="0" dictRef="dictThyroglobulin-aminoacrylates"> <atomArray> <atom id="Thyroglobulin-aminoacrylates-atom1" elementType="Protein" x2="-39704.0" y2="-22687.0"/> <atom id="Thyroglobulin-aminoacrylates-atom2" elementType="N" x2="-32559.0" y2="-18562.0"/> <atom id="Thyroglobulin-aminoacrylates-atom3" elementType="C" x2="-25414.0" y2="-22687.0"/> <atom id="Thyroglobulin-aminoacrylates-atom4" elementType="C" x2="-18269.0" y2="-18562.0"/> <atom id="Thyroglobulin-aminoacrylates-atom5" elementType="C" x2="-11125.0" y2="-22687.0"/> <atom id="Thyroglobulin-aminoacrylates-atom6" elementType="O" x2="-25414.0" y2="-30937.0"/> <atom id="Thyroglobulin-aminoacrylates-atom7" elementType="N" x2="-18269.0" y2="-10312.0"/> <atom id="Thyroglobulin-aminoacrylates-atom8" elementType="C" x2="-24735.0" y2="-5188.0"/> <atom id="Thyroglobulin-aminoacrylates-atom9" elementType="Protein" x2="-24629.0" y2="3061.0"/> <atom id="Thyroglobulin-aminoacrylates-atom10" elementType="O" x2="-32185.0" y2="-8731.0"/> </atomArray> <bondArray> <bond id="Thyroglobulin-aminoacrylates-bond1" atomRefs="Thyroglobulin-aminoacrylates-atom1 Thyroglobulin-aminoacrylates-atom2" order="1"/> <bond id="Thyroglobulin-aminoacrylates-bond2" atomRefs="Thyroglobulin-aminoacrylates-atom2 Thyroglobulin-aminoacrylates-atom3" order="1"/> <bond id="Thyroglobulin-aminoacrylates-bond3" atomRefs="Thyroglobulin-aminoacrylates-atom3 Thyroglobulin-aminoacrylates-atom4" order="1"/> <bond id="Thyroglobulin-aminoacrylates-bond4" atomRefs="Thyroglobulin-aminoacrylates-atom4 Thyroglobulin-aminoacrylates-atom5" order="2"/> <bond id="Thyroglobulin-aminoacrylates-bond5" atomRefs="Thyroglobulin-aminoacrylates-atom3 Thyroglobulin-aminoacrylates-atom6" order="2"/> <bond id="Thyroglobulin-aminoacrylates-bond6" atomRefs="Thyroglobulin-aminoacrylates-atom4 Thyroglobulin-aminoacrylates-atom7" order="1"/> <bond id="Thyroglobulin-aminoacrylates-bond7" atomRefs="Thyroglobulin-aminoacrylates-atom7 Thyroglobulin-aminoacrylates-atom8" order="1"/> <bond id="Thyroglobulin-aminoacrylates-bond8" atomRefs="Thyroglobulin-aminoacrylates-atom8 Thyroglobulin-aminoacrylates-atom9" order="1"/> <bond id="Thyroglobulin-aminoacrylates-bond9" atomRefs="Thyroglobulin-aminoacrylates-atom8 Thyroglobulin-aminoacrylates-atom10" order="2"/> </bondArray> <formula concise=""/> <string title="smiles">C=C(NC(=O)[Protein])C(=O)N[Protein]</string> </molecule> </cml>
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| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC3H7NO4S%2Fc4-2%283%285%296%291-9%287%298%2Fh2H%2C1%2C4H2%2C%28H%2C5%2C6%29%28H%2C7%2C8%29%2Fp-1%2Ft2-%2Fm0%2Fs1
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| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC18H30O5%2Fc1-2-3-4-7-13%2819%2910-11-15-14%2816%2820%2912-17%2815%2921%298-5-6-9-18%2822%2923%2Fh5-6%2C10-11%2C13-17%2C19-21H%2C2-4%2C7-9%2C12H2%2C1H3%2C%28H%2C22%2C23%29%2Fb6-5-%2C11-10%2B%2Ft13-%2C14-%2C15%2B%2C16-%2C17%2B%2Fm0%2Fs1
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| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC11H19NO9%2Fc1-4%2814%2912-7-5%2815%292-11%2820%2C10%2818%2919%2921-9%287%298%2817%296%2816%293-13%2Fh5-9%2C13%2C15-17%2C20H%2C2-3H2%2C1H3%2C%28H%2C12%2C14%29%28H%2C18%2C19%29%2Fp-1%2Ft5-%2C6%2B%2C7%2B%2C8%2B%2C9%2B%2C11%3F%2Fm0%2Fs1
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| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC16H25NO4%2Fc1-12%282%2917-10-14%2818%2911-21-15-7-4-13%285-8-15%296-9-16%2819%2920-3%2Fh4-5%2C7-8%2C12%2C14%2C17-18H%2C6%2C9-11H2%2C1-3H3%2Ft14-%2Fm0%2Fs1
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| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC21H32O2%2Fc1-13%2822%2917-6-7-18-16-5-4-14-12-15%2823%298-10-20%2814%2C2%2919%2816%299-11-21%2817%2C18%293%2Fh4%2C15-19%2C23H%2C5-12H2%2C1-3H3%2Ft15-%2C16-%2C17%2B%2C18-%2C19-%2C20-%2C21%2B%2Fm0%2Fs1
|
| http://biocyc.org/biopax/bi... |
<cml> <molecule id="Heparan-NAc-Glc-6S" title="[heparan sulfate]-alpha-N-acetyl-D-glucosamine-6-O-sulfate" formalCharge="-1" dictRef="dictHeparan-NAc-Glc-6S"> <atomArray> <atom id="Heparan-NAc-Glc-6S-atom1" elementType="O" x2="-259290.0" y2="-106070.0"/> <atom id="Heparan-NAc-Glc-6S-atom2" elementType="C" x2="-330730.0" y2="-64820.0"/> <atom id="Heparan-NAc-Glc-6S-atom3" elementType="C" x2="-330730.0" y2="17680.0"/> <atom id="Heparan-NAc-Glc-6S-atom4" elementType="C" x2="-259290.0" y2="58930.0"/> <atom id="Heparan-NAc-Glc-6S-atom5" elementType="C" x2="-187840.0" y2="17680.0"/> <atom id="Heparan-NAc-Glc-6S-atom6" elementType="C" x2="-187840.0" y2="-64820.0"/> <atom id="Heparan-NAc-Glc-6S-atom7" elementType="O" x2="-116390.0" y2="-106070.0"/> <atom id="Heparan-NAc-Glc-6S-atom8" elementType="N" x2="-129500.0" y2="76020.0"/> <atom id="Heparan-NAc-Glc-6S-atom9" elementType="O" x2="-259290.0" y2="141430.0"/> <atom id="Heparan-NAc-Glc-6S-atom10" elementType="O" x2="-402180.0" y2="58930.0"/> <atom id="Heparan-NAc-Glc-6S-atom11" elementType="C" x2="-389070.0" y2="-123160.0"/> <atom id="Heparan-NAc-Glc-6S-atom12" elementType="O" x2="-460520.0" y2="-81910.0"/> <atom id="Heparan-NAc-Glc-6S-atom13" elementType="R1" x2="-116390.0" y2="-188570.0"/> <atom id="Heparan-NAc-Glc-6S-atom14" elementType="R2" x2="-402180.0" y2="141430.0"/> <atom id="Heparan-NAc-Glc-6S-atom15" elementType="S" x2="-543020.0" y2="-81910.0"/> <atom id="Heparan-NAc-Glc-6S-atom16" elementType="O" x2="-625520.0" y2="-81910.0" formalCharge="-1"/> <atom id="Heparan-NAc-Glc-6S-atom17" elementType="O" x2="-543020.0" y2="-164410.0"/> <atom id="Heparan-NAc-Glc-6S-atom18" elementType="O" x2="-543020.0" y2="590.0"/> <atom id="Heparan-NAc-Glc-6S-atom19" elementType="C" x2="-129500.0" y2="158520.0"/> <atom id="Heparan-NAc-Glc-6S-atom20" elementType="O" x2="-200950.0" y2="199770.0"/> <atom id="Heparan-NAc-Glc-6S-atom21" elementType="C" x2="-58050.0" y2="199770.0"/> </atomArray> <bondArray> <bond id="Heparan-NAc-Glc-6S-bond1" atomRefs="Heparan-NAc-Glc-6S-atom1 Heparan-NAc-Glc-6S-atom2" order="1"/> <bond id="Heparan-NAc-Glc-6S-bond2" atomRefs="Heparan-NAc-Glc-6S-atom2 Heparan-NAc-Glc-6S-atom3" order="1"/> <bond id="Heparan-NAc-Glc-6S-bond3" atomRefs="Heparan-NAc-Glc-6S-atom3 Heparan-NAc-Glc-6S-atom4" order="1"/> <bond id="Heparan-NAc-Glc-6S-bond4" atomRefs="Heparan-NAc-Glc-6S-atom4 Heparan-NAc-Glc-6S-atom5" order="1"/> <bond id="Heparan-NAc-Glc-6S-bond5" atomRefs="Heparan-NAc-Glc-6S-atom5 Heparan-NAc-Glc-6S-atom6" order="1"/> <bond id="Heparan-NAc-Glc-6S-bond6" atomRefs="Heparan-NAc-Glc-6S-atom1 Heparan-NAc-Glc-6S-atom6" order="1"/> <bond id="Heparan-NAc-Glc-6S-bond7" atomRefs="Heparan-NAc-Glc-6S-atom6 Heparan-NAc-Glc-6S-atom7" order="1"/> <bond id="Heparan-NAc-Glc-6S-bond8" atomRefs="Heparan-NAc-Glc-6S-atom5 Heparan-NAc-Glc-6S-atom8" order="1"/> <bond id="Heparan-NAc-Glc-6S-bond9" atomRefs="Heparan-NAc-Glc-6S-atom4 Heparan-NAc-Glc-6S-atom9" order="1"/> <bond id="Heparan-NAc-Glc-6S-bond10" atomRefs="Heparan-NAc-Glc-6S-atom3 Heparan-NAc-Glc-6S-atom10" order="1"/> <bond id="Heparan-NAc-Glc-6S-bond11" atomRefs="Heparan-NAc-Glc-6S-atom2 Heparan-NAc-Glc-6S-atom11" order="1"/> <bond id="Heparan-NAc-Glc-6S-bond12" atomRefs="Heparan-NAc-Glc-6S-atom11 Heparan-NAc-Glc-6S-atom12" order="1"/> <bond id="Heparan-NAc-Glc-6S-bond13" atomRefs="Heparan-NAc-Glc-6S-atom7 Heparan-NAc-Glc-6S-atom13" order="1"/> <bond id="Heparan-NAc-Glc-6S-bond14" atomRefs="Heparan-NAc-Glc-6S-atom10 Heparan-NAc-Glc-6S-atom14" order="1"/> <bond id="Heparan-NAc-Glc-6S-bond15" atomRefs="Heparan-NAc-Glc-6S-atom12 Heparan-NAc-Glc-6S-atom15" order="1"/> <bond id="Heparan-NAc-Glc-6S-bond16" atomRefs="Heparan-NAc-Glc-6S-atom15 Heparan-NAc-Glc-6S-atom16" order="1"/> <bond id="Heparan-NAc-Glc-6S-bond17" atomRefs="Heparan-NAc-Glc-6S-atom15 Heparan-NAc-Glc-6S-atom17" order="2"/> <bond id="Heparan-NAc-Glc-6S-bond18" atomRefs="Heparan-NAc-Glc-6S-atom15 Heparan-NAc-Glc-6S-atom18" order="2"/> <bond id="Heparan-NAc-Glc-6S-bond19" atomRefs="Heparan-NAc-Glc-6S-atom8 Heparan-NAc-Glc-6S-atom19" order="1"/> <bond id="Heparan-NAc-Glc-6S-bond20" atomRefs="Heparan-NAc-Glc-6S-atom19 Heparan-NAc-Glc-6S-atom20" order="2"/> <bond id="Heparan-NAc-Glc-6S-bond21" atomRefs="Heparan-NAc-Glc-6S-atom19 Heparan-NAc-Glc-6S-atom21" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(OS(=O)(=O)[O-])C1(C(O[R2])C(O)C(NC(C)=O)C(O[R1])O1)</string> </molecule> </cml>
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| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC9H10O5%2Fc1-14-7-4-5%282-3-6%287%2910%298%2811%299%2812%2913%2Fh2-4%2C8%2C10-11H%2C1H3%2C%28H%2C12%2C13%29%2Fp-1
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| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC17H35O7P%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-17%2819%2923-14-16%2818%2915-24-25%2820%2C21%2922%2Fh16%2C18H%2C2-15H2%2C1H3%2C%28H2%2C20%2C21%2C22%29%2Ft16-%2Fm1%2Fs1
|
| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC15H26O%2Fc1-10-5-6-11-13%282%2C3%2912-9-15%2810%2C11%298-7-14%2812%2C4%2916%2Fh10-12%2C16H%2C5-9H2%2C1-4H3%2Ft10-%2C11%2B%2C12-%2C14%2B%2C15%2B%2Fm1%2Fs1
|
| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC27H42N7O22P3S%2Fc1-26%282%2C20%2840%2923%2841%2930-4-3-14%2835%2929-5-6-60-16%2838%298-27%2844%2C25%2842%2943%297-15%2836%2937%2910-53-59%2850%2C51%2956-58%2848%2C49%2952-9-13-19%2855-57%2845%2C46%2947%2918%2839%2924%2854-13%2934-12-33-17-21%2828%2931-11-32-22%2817%2934%2Fh11-13%2C18-20%2C24%2C39-40%2C44H%2C3-10H2%2C1-2H3%2C%28H%2C29%2C35%29%28H%2C30%2C41%29%28H%2C36%2C37%29%28H%2C42%2C43%29%28H%2C48%2C49%29%28H%2C50%2C51%29%28H2%2C28%2C31%2C32%29%28H2%2C45%2C46%2C47%29%2Ft13-%2C18-%2C19-%2C20%2B%2C24-%2C27-%2Fm1%2Fs1
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| http://biocyc.org/biopax/bi... |
<cml> <molecule id="Dinucleotide" title="a dinucleotide" formalCharge="-2" dictRef="dictDinucleotide"> <atomArray> <atom id="Dinucleotide-atom1" elementType="O" x2="2467700.0" y2="-1986600.0"/> <atom id="Dinucleotide-atom2" elementType="R" x2="6246800.0" y2="0.0"/> <atom id="Dinucleotide-atom3" elementType="O" x2="4449200.0" y2="-1300.0"/> <atom id="Dinucleotide-atom4" elementType="O" x2="2465200.0" y2="-340900.0" formalCharge="-1"/> <atom id="Dinucleotide-atom5" elementType="Bases" x2="6935800.0" y2="-2577500.0"/> <atom id="Dinucleotide-atom6" elementType="C" x2="3904300.0" y2="-1709900.0"/> <atom id="Dinucleotide-atom7" elementType="O" x2="3290500.0" y2="-1161800.0"/> <atom id="Dinucleotide-atom8" elementType="O" x2="5346700.0" y2="-1931700.0"/> <atom id="Dinucleotide-atom9" elementType="O" x2="1644000.0" y2="-1163600.0" formalCharge="-1"/> <atom id="Dinucleotide-atom10" elementType="C" x2="5762600.0" y2="-665200.0"/> <atom id="Dinucleotide-atom11" elementType="C" x2="4935300.0" y2="-665200.0"/> <atom id="Dinucleotide-atom12" elementType="C" x2="6017000.0" y2="-1452500.0"/> <atom id="Dinucleotide-atom13" elementType="C" x2="4685600.0" y2="-1452500.0"/> <atom id="Dinucleotide-atom14" elementType="P" x2="2466800.0" y2="-1163600.0"/> <atom id="Dinucleotide-atom15" elementType="P" x2="4449200.0" y2="823700.0"/> <atom id="Dinucleotide-atom16" elementType="O" x2="5274200.0" y2="823700.0"/> <atom id="Dinucleotide-atom17" elementType="O" x2="3624200.0" y2="823700.0"/> <atom id="Dinucleotide-atom18" elementType="O" x2="4449200.0" y2="1648700.0"/> <atom id="Dinucleotide-atom19" elementType="C" x2="4036700.0" y2="2363200.0"/> <atom id="Dinucleotide-atom20" elementType="C" x2="4036700.0" y2="3188200.0"/> <atom id="Dinucleotide-atom21" elementType="O" x2="4704200.0" y2="2703200.0"/> <atom id="Dinucleotide-atom22" elementType="C" x2="4291700.0" y2="3972800.0"/> <atom id="Dinucleotide-atom23" elementType="C" x2="5116700.0" y2="3972800.0"/> <atom id="Dinucleotide-atom24" elementType="C" x2="5371600.0" y2="3188200.0"/> <atom id="Dinucleotide-atom25" elementType="O" x2="4078100.0" y2="4769600.0"/> <atom id="Dinucleotide-atom26" elementType="R" x2="5330200.0" y2="4769600.0"/> <atom id="Dinucleotide-atom27" elementType="Bases" x2="6086100.0" y2="2775700.0"/> </atomArray> <bondArray> <bond id="Dinucleotide-bond1" atomRefs="Dinucleotide-atom11 Dinucleotide-atom13" order="1"/> <bond id="Dinucleotide-bond2" atomRefs="Dinucleotide-atom10 Dinucleotide-atom12" order="1"/> <bond id="Dinucleotide-bond3" atomRefs="Dinucleotide-atom10 Dinucleotide-atom11" order="1"/> <bond id="Dinucleotide-bond4" atomRefs="Dinucleotide-atom9 Dinucleotide-atom14" order="1"/> <bond id="Dinucleotide-bond5" atomRefs="Dinucleotide-atom8 Dinucleotide-atom13" order="1"/> <bond id="Dinucleotide-bond6" atomRefs="Dinucleotide-atom8 Dinucleotide-atom12" order="1"/> <bond id="Dinucleotide-bond7" atomRefs="Dinucleotide-atom7 Dinucleotide-atom14" order="1"/> <bond id="Dinucleotide-bond8" atomRefs="Dinucleotide-atom13 Dinucleotide-atom6" order="1"/> <bond id="Dinucleotide-bond9" atomRefs="Dinucleotide-atom6 Dinucleotide-atom7" order="1"/> <bond id="Dinucleotide-bond10" atomRefs="Dinucleotide-atom12 Dinucleotide-atom5" order="1"/> <bond id="Dinucleotide-bond11" atomRefs="Dinucleotide-atom4 Dinucleotide-atom14" order="1"/> <bond id="Dinucleotide-bond12" atomRefs="Dinucleotide-atom11 Dinucleotide-atom3" order="1"/> <bond id="Dinucleotide-bond13" atomRefs="Dinucleotide-atom10 Dinucleotide-atom2" order="1"/> <bond id="Dinucleotide-bond14" atomRefs="Dinucleotide-atom1 Dinucleotide-atom14" order="2"/> <bond id="Dinucleotide-bond15" atomRefs="Dinucleotide-atom3 Dinucleotide-atom15" order="1"/> <bond id="Dinucleotide-bond16" atomRefs="Dinucleotide-atom15 Dinucleotide-atom16" order="1"/> <bond id="Dinucleotide-bond17" atomRefs="Dinucleotide-atom15 Dinucleotide-atom17" order="2"/> <bond id="Dinucleotide-bond18" atomRefs="Dinucleotide-atom15 Dinucleotide-atom18" order="1"/> <bond id="Dinucleotide-bond19" atomRefs="Dinucleotide-atom18 Dinucleotide-atom19" order="1"/> <bond id="Dinucleotide-bond20" atomRefs="Dinucleotide-atom19 Dinucleotide-atom20" order="1"/> <bond id="Dinucleotide-bond21" atomRefs="Dinucleotide-atom21 Dinucleotide-atom20" order="1"/> <bond id="Dinucleotide-bond22" atomRefs="Dinucleotide-atom20 Dinucleotide-atom22" order="1"/> <bond id="Dinucleotide-bond23" atomRefs="Dinucleotide-atom22 Dinucleotide-atom23" order="1"/> <bond id="Dinucleotide-bond24" atomRefs="Dinucleotide-atom23 Dinucleotide-atom24" order="1"/> <bond id="Dinucleotide-bond25" atomRefs="Dinucleotide-atom21 Dinucleotide-atom24" order="1"/> <bond id="Dinucleotide-bond26" atomRefs="Dinucleotide-atom22 Dinucleotide-atom25" order="1"/> <bond id="Dinucleotide-bond27" atomRefs="Dinucleotide-atom23 Dinucleotide-atom26" order="1"/> <bond id="Dinucleotide-bond28" atomRefs="Dinucleotide-atom24 Dinucleotide-atom27" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(OP(=O)([O-])[O-])C2(OC([a nucleobase])C([R])C(OP(OCC1(C(O)C([R])C([a nucleobase])O1))(=O)O)2)</string> </molecule> </cml>
|
| http://biocyc.org/biopax/bi... |
<cml> <molecule id="Glucosyl-Ceramides" title="a D-glucosyl-N-acylsphingosine" formalCharge="0" dictRef="dictGlucosyl-Ceramides"> <atomArray> <atom id="Glucosyl-Ceramides-atom1" elementType="R" x2="-877.0" y2="9191.0"/> <atom id="Glucosyl-Ceramides-atom2" elementType="C" x2="-8022.0" y2="5066.0"/> <atom id="Glucosyl-Ceramides-atom3" elementType="O" x2="-8022.0" y2="-3184.0"/> <atom id="Glucosyl-Ceramides-atom4" elementType="N" x2="-15167.0" y2="9191.0"/> <atom id="Glucosyl-Ceramides-atom5" elementType="C" x2="-22311.0" y2="5066.0"/> <atom id="Glucosyl-Ceramides-atom6" elementType="C" x2="-22311.0" y2="-3184.0"/> <atom id="Glucosyl-Ceramides-atom7" elementType="O" x2="-29455.0" y2="-7309.0"/> <atom id="Glucosyl-Ceramides-atom8" elementType="C" x2="-29455.0" y2="-15559.0"/> <atom id="Glucosyl-Ceramides-atom9" elementType="C" x2="-22311.0" y2="-19683.0"/> <atom id="Glucosyl-Ceramides-atom10" elementType="C" x2="-22311.0" y2="-27933.0"/> <atom id="Glucosyl-Ceramides-atom11" elementType="C" x2="-29455.0" y2="-32058.0"/> <atom id="Glucosyl-Ceramides-atom12" elementType="C" x2="-36600.0" y2="-27933.0"/> <atom id="Glucosyl-Ceramides-atom13" elementType="O" x2="-36600.0" y2="-19683.0"/> <atom id="Glucosyl-Ceramides-atom14" elementType="C" x2="-43745.0" y2="-32058.0"/> <atom id="Glucosyl-Ceramides-atom15" elementType="O" x2="-43745.0" y2="-40308.0"/> <atom id="Glucosyl-Ceramides-atom16" elementType="O" x2="-29455.0" y2="-40308.0"/> <atom id="Glucosyl-Ceramides-atom17" elementType="O" x2="-15167.0" y2="-32058.0"/> <atom id="Glucosyl-Ceramides-atom18" elementType="O" x2="-15167.0" y2="-15559.0"/> <atom id="Glucosyl-Ceramides-atom19" elementType="C" x2="-29455.0" y2="9191.0"/> <atom id="Glucosyl-Ceramides-atom20" elementType="C" x2="-36600.0" y2="5066.0"/> <atom id="Glucosyl-Ceramides-atom21" elementType="C" x2="-43745.0" y2="9191.0"/> <atom id="Glucosyl-Ceramides-atom22" elementType="C" x2="-50889.0" y2="5066.0"/> <atom id="Glucosyl-Ceramides-atom23" elementType="C" x2="-58033.0" y2="9191.0"/> <atom id="Glucosyl-Ceramides-atom24" elementType="C" x2="-65178.0" y2="5066.0"/> <atom id="Glucosyl-Ceramides-atom25" elementType="C" x2="-72323.0" y2="9191.0"/> <atom id="Glucosyl-Ceramides-atom26" elementType="C" x2="-79467.0" y2="5066.0"/> <atom id="Glucosyl-Ceramides-atom27" elementType="C" x2="-86611.0" y2="9191.0"/> <atom id="Glucosyl-Ceramides-atom28" elementType="C" x2="-93756.0" y2="5066.0"/> <atom id="Glucosyl-Ceramides-atom29" elementType="C" x2="-100900.0" y2="9191.0"/> <atom id="Glucosyl-Ceramides-atom30" elementType="C" x2="-108045.0" y2="5066.0"/> <atom id="Glucosyl-Ceramides-atom31" elementType="C" x2="-115190.0" y2="9191.0"/> <atom id="Glucosyl-Ceramides-atom32" elementType="C" x2="-122333.0" y2="5066.0"/> <atom id="Glucosyl-Ceramides-atom33" elementType="C" x2="-129478.0" y2="9191.0"/> <atom id="Glucosyl-Ceramides-atom34" elementType="C" x2="-136623.0" y2="5066.0"/> <atom id="Glucosyl-Ceramides-atom35" elementType="O" x2="-29455.0" y2="17440.0"/> </atomArray> <bondArray> <bond id="Glucosyl-Ceramides-bond1" atomRefs="Glucosyl-Ceramides-atom19 Glucosyl-Ceramides-atom35" order="1"/> <bond id="Glucosyl-Ceramides-bond2" atomRefs="Glucosyl-Ceramides-atom33 Glucosyl-Ceramides-atom34" order="1"/> <bond id="Glucosyl-Ceramides-bond3" atomRefs="Glucosyl-Ceramides-atom32 Glucosyl-Ceramides-atom33" order="1"/> <bond id="Glucosyl-Ceramides-bond4" atomRefs="Glucosyl-Ceramides-atom31 Glucosyl-Ceramides-atom32" order="1"/> <bond id="Glucosyl-Ceramides-bond5" atomRefs="Glucosyl-Ceramides-atom30 Glucosyl-Ceramides-atom31" order="1"/> <bond id="Glucosyl-Ceramides-bond6" atomRefs="Glucosyl-Ceramides-atom29 Glucosyl-Ceramides-atom30" order="1"/> <bond id="Glucosyl-Ceramides-bond7" atomRefs="Glucosyl-Ceramides-atom28 Glucosyl-Ceramides-atom29" order="1"/> <bond id="Glucosyl-Ceramides-bond8" atomRefs="Glucosyl-Ceramides-atom27 Glucosyl-Ceramides-atom28" order="1"/> <bond id="Glucosyl-Ceramides-bond9" atomRefs="Glucosyl-Ceramides-atom26 Glucosyl-Ceramides-atom27" order="1"/> <bond id="Glucosyl-Ceramides-bond10" atomRefs="Glucosyl-Ceramides-atom25 Glucosyl-Ceramides-atom26" order="1"/> <bond id="Glucosyl-Ceramides-bond11" atomRefs="Glucosyl-Ceramides-atom24 Glucosyl-Ceramides-atom25" order="1"/> <bond id="Glucosyl-Ceramides-bond12" atomRefs="Glucosyl-Ceramides-atom23 Glucosyl-Ceramides-atom24" order="1"/> <bond id="Glucosyl-Ceramides-bond13" atomRefs="Glucosyl-Ceramides-atom22 Glucosyl-Ceramides-atom23" order="1"/> <bond id="Glucosyl-Ceramides-bond14" atomRefs="Glucosyl-Ceramides-atom21 Glucosyl-Ceramides-atom22" order="1"/> <bond id="Glucosyl-Ceramides-bond15" atomRefs="Glucosyl-Ceramides-atom20 Glucosyl-Ceramides-atom21" order="1"/> <bond id="Glucosyl-Ceramides-bond16" atomRefs="Glucosyl-Ceramides-atom19 Glucosyl-Ceramides-atom20" order="1"/> <bond id="Glucosyl-Ceramides-bond17" atomRefs="Glucosyl-Ceramides-atom5 Glucosyl-Ceramides-atom19" order="1"/> <bond id="Glucosyl-Ceramides-bond18" atomRefs="Glucosyl-Ceramides-atom9 Glucosyl-Ceramides-atom18" order="1"/> <bond id="Glucosyl-Ceramides-bond19" atomRefs="Glucosyl-Ceramides-atom10 Glucosyl-Ceramides-atom17" order="1"/> <bond id="Glucosyl-Ceramides-bond20" atomRefs="Glucosyl-Ceramides-atom11 Glucosyl-Ceramides-atom16" order="1"/> <bond id="Glucosyl-Ceramides-bond21" atomRefs="Glucosyl-Ceramides-atom14 Glucosyl-Ceramides-atom15" order="1"/> <bond id="Glucosyl-Ceramides-bond22" atomRefs="Glucosyl-Ceramides-atom12 Glucosyl-Ceramides-atom14" order="1"/> <bond id="Glucosyl-Ceramides-bond23" atomRefs="Glucosyl-Ceramides-atom8 Glucosyl-Ceramides-atom13" order="1"/> <bond id="Glucosyl-Ceramides-bond24" atomRefs="Glucosyl-Ceramides-atom12 Glucosyl-Ceramides-atom13" order="1"/> <bond id="Glucosyl-Ceramides-bond25" atomRefs="Glucosyl-Ceramides-atom11 Glucosyl-Ceramides-atom12" order="1"/> <bond id="Glucosyl-Ceramides-bond26" atomRefs="Glucosyl-Ceramides-atom10 Glucosyl-Ceramides-atom11" order="1"/> <bond id="Glucosyl-Ceramides-bond27" atomRefs="Glucosyl-Ceramides-atom9 Glucosyl-Ceramides-atom10" order="1"/> <bond id="Glucosyl-Ceramides-bond28" atomRefs="Glucosyl-Ceramides-atom8 Glucosyl-Ceramides-atom9" order="1"/> <bond id="Glucosyl-Ceramides-bond29" atomRefs="Glucosyl-Ceramides-atom8 Glucosyl-Ceramides-atom7" order="1"/> <bond id="Glucosyl-Ceramides-bond30" atomRefs="Glucosyl-Ceramides-atom6 Glucosyl-Ceramides-atom7" order="1"/> <bond id="Glucosyl-Ceramides-bond31" atomRefs="Glucosyl-Ceramides-atom5 Glucosyl-Ceramides-atom6" order="1"/> <bond id="Glucosyl-Ceramides-bond32" atomRefs="Glucosyl-Ceramides-atom5 Glucosyl-Ceramides-atom4" order="1"/> <bond id="Glucosyl-Ceramides-bond33" atomRefs="Glucosyl-Ceramides-atom2 Glucosyl-Ceramides-atom4" order="1"/> <bond id="Glucosyl-Ceramides-bond34" atomRefs="Glucosyl-Ceramides-atom2 Glucosyl-Ceramides-atom3" order="2"/> <bond id="Glucosyl-Ceramides-bond35" atomRefs="Glucosyl-Ceramides-atom1 Glucosyl-Ceramides-atom2" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C([R])(=O)NC(COC1(C(C(C(C(O1)CO)O)O)O))C(CCCCCCCCCCCCCCC)O</string> </molecule> </cml>
|
| http://biocyc.org/biopax/bi... |
<cml> <molecule id="CPD-557" title="a protein-Nomega-(ADP-D-ribosyl)-L-arginine" formalCharge="-2" dictRef="dictCPD-557"> <atomArray> <atom id="CPD-557-atom1" elementType="N" x2="4029.0" y2="14763.0"/> <atom id="CPD-557-atom2" elementType="N" x2="12192.0" y2="4446.0"/> <atom id="CPD-557-atom3" elementType="C" x2="19212.0" y2="8481.0"/> <atom id="CPD-557-atom4" elementType="N" x2="84794.0" y2="-15079.0"/> <atom id="CPD-557-atom5" elementType="C" x2="84794.0" y2="-6829.0"/> <atom id="CPD-557-atom6" elementType="N" x2="91939.0" y2="-2704.0"/> <atom id="CPD-557-atom7" elementType="C" x2="91939.0" y2="-19204.0"/> <atom id="CPD-557-atom8" elementType="N" x2="106928.0" y2="-17581.0"/> <atom id="CPD-557-atom9" elementType="C" x2="99083.0" y2="-15079.0"/> <atom id="CPD-557-atom10" elementType="C" x2="99049.0" y2="-6840.0"/> <atom id="CPD-557-atom11" elementType="N" x2="106883.0" y2="-4275.0"/> <atom id="CPD-557-atom12" elementType="C" x2="111730.0" y2="-10939.0"/> <atom id="CPD-557-atom13" elementType="N" x2="91852.0" y2="-27454.0"/> <atom id="CPD-557-atom14" elementType="C" x2="30022.0" y2="16318.0"/> <atom id="CPD-557-atom15" elementType="C" x2="32572.0" y2="8471.0"/> <atom id="CPD-557-atom16" elementType="O" x2="25897.0" y2="3621.0"/> <atom id="CPD-557-atom17" elementType="C" x2="21772.0" y2="16318.0"/> <atom id="CPD-557-atom18" elementType="C" x2="40472.0" y2="6279.0"/> <atom id="CPD-557-atom19" elementType="O" x2="17555.0" y2="23422.0"/> <atom id="CPD-557-atom20" elementType="O" x2="32084.0" y2="24247.0"/> <atom id="CPD-557-atom21" elementType="O" x2="42581.0" y2="-1696.0"/> <atom id="CPD-557-atom22" elementType="P" x2="50831.0" y2="-1696.0"/> <atom id="CPD-557-atom23" elementType="O" x2="50785.0" y2="6554.0"/> <atom id="CPD-557-atom24" elementType="O" x2="50785.0" y2="-9946.0" formalCharge="-1"/> <atom id="CPD-557-atom25" elementType="O" x2="59081.0" y2="-1696.0"/> <atom id="CPD-557-atom26" elementType="P" x2="67331.0" y2="-1696.0"/> <atom id="CPD-557-atom27" elementType="O" x2="67285.0" y2="-9946.0" formalCharge="-1"/> <atom id="CPD-557-atom28" elementType="O" x2="67285.0" y2="6554.0"/> <atom id="CPD-557-atom29" elementType="O" x2="75581.0" y2="-1696.0"/> <atom id="CPD-557-atom30" elementType="C" x2="98361.0" y2="16775.0"/> <atom id="CPD-557-atom31" elementType="C" x2="100911.0" y2="8929.0"/> <atom id="CPD-557-atom32" elementType="O" x2="94236.0" y2="4079.0"/> <atom id="CPD-557-atom33" elementType="C" x2="87562.0" y2="8929.0"/> <atom id="CPD-557-atom34" elementType="C" x2="90111.0" y2="16775.0"/> <atom id="CPD-557-atom35" elementType="O" x2="102395.0" y2="23879.0"/> <atom id="CPD-557-atom36" elementType="O" x2="85894.0" y2="23879.0"/> <atom id="CPD-557-atom37" elementType="C" x2="79569.0" y2="6738.0"/> <atom id="CPD-557-atom38" elementType="C" x2="3895.0" y2="7753.0"/> <atom id="CPD-557-atom39" elementType="N" x2="-3250.0" y2="3628.0"/> <atom id="CPD-557-atom40" elementType="C" x2="-10394.0" y2="7753.0"/> <atom id="CPD-557-atom41" elementType="C" x2="-17539.0" y2="3628.0"/> <atom id="CPD-557-atom42" elementType="C" x2="-24684.0" y2="7753.0"/> <atom id="CPD-557-atom43" elementType="C" x2="-31828.0" y2="3628.0"/> <atom id="CPD-557-atom44" elementType="C" x2="-38973.0" y2="7753.0"/> <atom id="CPD-557-atom45" elementType="Protein" x2="-53262.0" y2="7753.0"/> <atom id="CPD-557-atom46" elementType="N" x2="-31828.0" y2="-4622.0"/> <atom id="CPD-557-atom47" elementType="C" x2="-37662.0" y2="-10456.0"/> <atom id="CPD-557-atom48" elementType="Protein" x2="-37662.0" y2="-18706.0"/> <atom id="CPD-557-atom49" elementType="O" x2="-44807.0" y2="-6331.0"/> <atom id="CPD-557-atom50" elementType="O" x2="-38973.0" y2="16003.0"/> <atom id="CPD-557-atom51" elementType="N" x2="-46118.0" y2="3628.0"/> </atomArray> <bondArray> <bond id="CPD-557-bond1" atomRefs="CPD-557-atom47 CPD-557-atom48" order="1"/> <bond id="CPD-557-bond2" atomRefs="CPD-557-atom47 CPD-557-atom49" order="2"/> <bond id="CPD-557-bond3" atomRefs="CPD-557-atom46 CPD-557-atom47" order="1"/> <bond id="CPD-557-bond4" atomRefs="CPD-557-atom51 CPD-557-atom45" order="1"/> <bond id="CPD-557-bond5" atomRefs="CPD-557-atom44 CPD-557-atom51" order="1"/> <bond id="CPD-557-bond6" atomRefs="CPD-557-atom44 CPD-557-atom50" order="2"/> <bond id="CPD-557-bond7" atomRefs="CPD-557-atom43 CPD-557-atom46" order="1"/> <bond id="CPD-557-bond8" atomRefs="CPD-557-atom43 CPD-557-atom44" order="1"/> <bond id="CPD-557-bond9" atomRefs="CPD-557-atom42 CPD-557-atom43" order="1"/> <bond id="CPD-557-bond10" atomRefs="CPD-557-atom41 CPD-557-atom42" order="1"/> <bond id="CPD-557-bond11" atomRefs="CPD-557-atom40 CPD-557-atom41" order="1"/> <bond id="CPD-557-bond12" atomRefs="CPD-557-atom39 CPD-557-atom40" order="1"/> <bond id="CPD-557-bond13" atomRefs="CPD-557-atom38 CPD-557-atom39" order="1"/> <bond id="CPD-557-bond14" atomRefs="CPD-557-atom2 CPD-557-atom3" order="1"/> <bond id="CPD-557-bond15" atomRefs="CPD-557-atom38 CPD-557-atom2" order="1"/> <bond id="CPD-557-bond16" atomRefs="CPD-557-atom38 CPD-557-atom1" order="2"/> <bond id="CPD-557-bond17" atomRefs="CPD-557-atom10 CPD-557-atom11" order="1"/> <bond id="CPD-557-bond18" atomRefs="CPD-557-atom17 CPD-557-atom19" order="1"/> <bond id="CPD-557-bond19" atomRefs="CPD-557-atom11 CPD-557-atom12" order="1"/> <bond id="CPD-557-bond20" atomRefs="CPD-557-atom14 CPD-557-atom20" order="1"/> <bond id="CPD-557-bond21" atomRefs="CPD-557-atom12 CPD-557-atom8" order="2"/> <bond id="CPD-557-bond22" atomRefs="CPD-557-atom18 CPD-557-atom21" order="1"/> <bond id="CPD-557-bond23" atomRefs="CPD-557-atom7 CPD-557-atom4" order="2"/> <bond id="CPD-557-bond24" atomRefs="CPD-557-atom21 CPD-557-atom22" order="1"/> <bond id="CPD-557-bond25" atomRefs="CPD-557-atom7 CPD-557-atom13" order="1"/> <bond id="CPD-557-bond26" atomRefs="CPD-557-atom22 CPD-557-atom23" order="2"/> <bond id="CPD-557-bond27" atomRefs="CPD-557-atom10 CPD-557-atom9" order="2"/> <bond id="CPD-557-bond28" atomRefs="CPD-557-atom22 CPD-557-atom24" order="1"/> <bond id="CPD-557-bond29" atomRefs="CPD-557-atom22 CPD-557-atom25" order="1"/> <bond id="CPD-557-bond30" atomRefs="CPD-557-atom4 CPD-557-atom5" order="1"/> <bond id="CPD-557-bond31" atomRefs="CPD-557-atom25 CPD-557-atom26" order="1"/> <bond id="CPD-557-bond32" atomRefs="CPD-557-atom5 CPD-557-atom6" order="2"/> <bond id="CPD-557-bond33" atomRefs="CPD-557-atom26 CPD-557-atom27" order="1"/> <bond id="CPD-557-bond34" atomRefs="CPD-557-atom6 CPD-557-atom10" order="1"/> <bond id="CPD-557-bond35" atomRefs="CPD-557-atom26 CPD-557-atom28" order="2"/> <bond id="CPD-557-bond36" atomRefs="CPD-557-atom14 CPD-557-atom15" order="1"/> <bond id="CPD-557-bond37" atomRefs="CPD-557-atom26 CPD-557-atom29" order="1"/> <bond id="CPD-557-bond38" atomRefs="CPD-557-atom15 CPD-557-atom16" order="1"/> <bond id="CPD-557-bond39" atomRefs="CPD-557-atom16 CPD-557-atom3" order="1"/> <bond id="CPD-557-bond40" atomRefs="CPD-557-atom3 CPD-557-atom17" order="1"/> <bond id="CPD-557-bond41" atomRefs="CPD-557-atom17 CPD-557-atom14" order="1"/> <bond id="CPD-557-bond42" atomRefs="CPD-557-atom9 CPD-557-atom7" order="1"/> <bond id="CPD-557-bond43" atomRefs="CPD-557-atom30 CPD-557-atom31" order="1"/> <bond id="CPD-557-bond44" atomRefs="CPD-557-atom31 CPD-557-atom32" order="1"/> <bond id="CPD-557-bond45" atomRefs="CPD-557-atom32 CPD-557-atom33" order="1"/> <bond id="CPD-557-bond46" atomRefs="CPD-557-atom33 CPD-557-atom34" order="1"/> <bond id="CPD-557-bond47" atomRefs="CPD-557-atom34 CPD-557-atom30" order="1"/> <bond id="CPD-557-bond48" atomRefs="CPD-557-atom15 CPD-557-atom18" order="1"/> <bond id="CPD-557-bond49" atomRefs="CPD-557-atom30 CPD-557-atom35" order="1"/> <bond id="CPD-557-bond50" atomRefs="CPD-557-atom8 CPD-557-atom9" order="1"/> <bond id="CPD-557-bond51" atomRefs="CPD-557-atom34 CPD-557-atom36" order="1"/> <bond id="CPD-557-bond52" atomRefs="CPD-557-atom33 CPD-557-atom37" order="1"/> <bond id="CPD-557-bond53" atomRefs="CPD-557-atom29 CPD-557-atom37" order="1"/> <bond id="CPD-557-bond54" atomRefs="CPD-557-atom31 CPD-557-atom11" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C4(=NC3(=C(N=CN(C2(OC(COP(=O)([O-])OP([O-])(=O)OCC1(OC(C(C1O)O)NC(=N)NCCCC(C(=O)N[Protein])NC(=O)[Protein]))C(O)C(O)2))3)C(N)=N4))</string> </molecule> </cml>
|
| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC27H44O%2Fc1-18%282%297-6-8-19%283%2923-11-12-24-22-10-9-20-17-21%2828%2913-15-26%2820%2C4%2925%2822%2914-16-27%2823%2C24%295%2Fh17-19%2C22-25H%2C6-16H2%2C1-5H3%2Ft19-%2C22%2B%2C23-%2C24%2B%2C25%2B%2C26%2B%2C27-%2Fm1%2Fs1
|
| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC6H8O7%2Fc7-3%288%291-2%285%2810%2911%294%289%296%2812%2913%2Fh2%2C4%2C9H%2C1H2%2C%28H%2C7%2C8%29%28H%2C10%2C11%29%28H%2C12%2C13%29
|
| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC12H22O11%2Fc13-1-3-5%2815%296%2816%299%2819%2912%2822-3%2923-10-4%282-14%2921-11%2820%298%2818%297%2810%2917%2Fh3-20H%2C1-2H2%2Ft3-%2C4-%2C5-%2C6%2B%2C7-%2C8-%2C9-%2C10-%2C11%3F%2C12-%2Fm1%2Fs1
|
| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC16H20N2O2%2Fc1-10%282%296-7-11-4-3-5-13-12%289-18-15%2811%2913%298-14%2817%2916%2819%2920%2Fh3-6%2C9%2C14%2C18H%2C7-8%2C17H2%2C1-2H3%2C%28H%2C19%2C20%29%2Ft14-%2Fm0%2Fs1
|
| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC41H72O9%2Fc1-25%2821-29%285%2934%2843%2924-35%2844%2930%286%2922-27%283%2920-26%282%2914-15-38%2846%2947%2912-11-13-28%284%2939%2848%2931%287%2936%2845%2923-33-16-18-41%2810%2C49-33%2937-17-19-40%289%2C50-37%2932%288%2942%2Fh11%2C13%2C24-33%2C36-37%2C39%2C42-43%2C45%2C48H%2C12%2C14-23H2%2C1-10H3%2C%28H%2C46%2C47%29%2Fb13-11%2B%2C34-24-%2Ft25-%2C26-%2C27%2B%2C28-%2C29-%2C30%2B%2C31%2B%2C32-%2C33%2B%2C36%2B%2C37-%2C39-%2C40%2B%2C41%2B%2Fm1%2Fs1
|
| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC41H74N7O18P3S%2Fc1-25%282%2911-8-12-26%283%2913-9-14-27%284%2915-10-16-28%285%2932%2850%2940%2854%2970-20-19-43-30%2849%2917-18-44-38%2853%2935%2852%2941%286%2C7%2922-63-69%2860%2C61%2966-68%2858%2C59%2962-21-29-34%2865-67%2855%2C56%2957%2933%2851%2939%2864-29%2948-24-47-31-36%2842%2945-23-46-37%2831%2948%2Fh23-29%2C32-35%2C39%2C50-52H%2C8-22H2%2C1-7H3%2C%28H%2C43%2C49%29%28H%2C44%2C53%29%28H%2C58%2C59%29%28H%2C60%2C61%29%28H2%2C42%2C45%2C46%29%28H2%2C55%2C56%2C57%29%2Ft26%3F%2C27%3F%2C28%3F%2C29-%2C32%3F%2C33-%2C34-%2C35%2B%2C39-%2Fm1%2Fs1
|
| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC23H28N2O3S%2Fc1-3-23%284-2%2C22%2827%2928%2914-20%2826%2924-18-10-5-7-16%2813-18%2911-12-21-25-19%2815-29-21%2917-8-6-9-17%2Fh5%2C7%2C10-13%2C15%2C17H%2C3-4%2C6%2C8-9%2C14H2%2C1-2H3%2C%28H%2C24%2C26%29%28H%2C27%2C28%29%2Fb12-11%2B
|
| http://biocyc.org/biopax/bi... |
<cml> <molecule id="ALPHA-GLUCOSE" title="alpha-D-glucose" formalCharge="0" dictRef="dictALPHA-GLUCOSE"> <atomArray> <atom id="ALPHA-GLUCOSE-atom1" elementType="O" x2="33633.0" y2="-2420.0"/> <atom id="ALPHA-GLUCOSE-atom2" elementType="O" x2="33633.0" y2="14127.0"/> <atom id="ALPHA-GLUCOSE-atom3" elementType="O" x2="19247.0" y2="22379.0"/> <atom id="ALPHA-GLUCOSE-atom4" elementType="O" x2="4999.0" y2="14129.0"/> <atom id="ALPHA-GLUCOSE-atom5" elementType="O" x2="19246.0" y2="-2420.0"/> <atom id="ALPHA-GLUCOSE-atom6" elementType="O" x2="-1336.0" y2="2918.0"/> <atom id="ALPHA-GLUCOSE-atom7" elementType="C" x2="26463.0" y2="1706.0"/> <atom id="ALPHA-GLUCOSE-atom8" elementType="C" x2="26463.0" y2="9956.0"/> <atom id="ALPHA-GLUCOSE-atom9" elementType="C" x2="19246.0" y2="14129.0"/> <atom id="ALPHA-GLUCOSE-atom10" elementType="C" x2="12078.0" y2="9957.0"/> <atom id="ALPHA-GLUCOSE-atom11" elementType="C" x2="12078.0" y2="1707.0"/> <atom id="ALPHA-GLUCOSE-atom12" elementType="C" x2="4999.0" y2="-2419.0"/> </atomArray> <bondArray> <bond id="ALPHA-GLUCOSE-bond1" atomRefs="ALPHA-GLUCOSE-atom10 ALPHA-GLUCOSE-atom4" order="1"/> <bond id="ALPHA-GLUCOSE-bond2" atomRefs="ALPHA-GLUCOSE-atom9 ALPHA-GLUCOSE-atom3" order="1"/> <bond id="ALPHA-GLUCOSE-bond3" atomRefs="ALPHA-GLUCOSE-atom8 ALPHA-GLUCOSE-atom2" order="1"/> <bond id="ALPHA-GLUCOSE-bond4" atomRefs="ALPHA-GLUCOSE-atom7 ALPHA-GLUCOSE-atom1" order="1"/> <bond id="ALPHA-GLUCOSE-bond5" atomRefs="ALPHA-GLUCOSE-atom11 ALPHA-GLUCOSE-atom12" order="1"/> <bond id="ALPHA-GLUCOSE-bond6" atomRefs="ALPHA-GLUCOSE-atom10 ALPHA-GLUCOSE-atom11" order="1"/> <bond id="ALPHA-GLUCOSE-bond7" atomRefs="ALPHA-GLUCOSE-atom9 ALPHA-GLUCOSE-atom10" order="1"/> <bond id="ALPHA-GLUCOSE-bond8" atomRefs="ALPHA-GLUCOSE-atom8 ALPHA-GLUCOSE-atom9" order="1"/> <bond id="ALPHA-GLUCOSE-bond9" atomRefs="ALPHA-GLUCOSE-atom7 ALPHA-GLUCOSE-atom8" order="1"/> <bond id="ALPHA-GLUCOSE-bond10" atomRefs="ALPHA-GLUCOSE-atom5 ALPHA-GLUCOSE-atom7" order="1"/> <bond id="ALPHA-GLUCOSE-bond11" atomRefs="ALPHA-GLUCOSE-atom11 ALPHA-GLUCOSE-atom5" order="1"/> <bond id="ALPHA-GLUCOSE-bond12" atomRefs="ALPHA-GLUCOSE-atom6 ALPHA-GLUCOSE-atom12" order="1"/> </bondArray> <formula concise="H 12 C 6 O 6"/> <float title="molecularWeight" units="g/mol">180.157</float> <string title="smiles">C1(OC(C(C(C1O)O)O)CO)O</string> </molecule> </cml>
|
| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC17H28O%2Fc1-12-9-10-15%2816%2812%2C2%293%2913-7-6-8-14%2811-13%2917%284%2C5%2918%2Fh7%2C9%2C14-15%2C18H%2C6%2C8%2C10-11H2%2C1-5H3
|
| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29
|
| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC22H25F2NO4%2Fc23-15-3-7-19-13%289-15%291-5-21%2828-19%2917%2826%2911-25-12-18%2827%2922-6-2-14-10-16%2824%294-8-20%2814%2929-22%2Fh3-4%2C7-10%2C17-18%2C21-22%2C25-27H%2C1-2%2C5-6%2C11-12H2%2Ft17-%2C18-%2C21-%2C22%2B%2Fm0%2Fs1
|
| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC9H9NO4%2Fc10-6%289%2813%2914%293-5-1-2-7%2811%298%2812%294-5%2Fh1-2%2C4%2C6H%2C3%2C10H2%2C%28H%2C13%2C14%29%2Ft6-%2Fm0%2Fs1
|
| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FAsH2O3%2Fc2-1%283%294%2Fh2-3H%2Fq-1
|
| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC19H25N5O4%2Fc1-26-15-10-12-13%2811-16%2815%2927-2%2921-19%2822-17%2812%2920%2924-7-5-23%286-8-24%2918%2825%2914-4-3-9-28-14%2Fh10-11%2C14H%2C3-9H2%2C1-2H3%2C%28H2%2C20%2C21%2C22%29
|
| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC9H11NO4%2Fc10-6%289%2813%2914%293-5-1-2-7%2811%298%2812%294-5%2Fh1-2%2C4%2C6%2C11-12H%2C3%2C10H2%2C%28H%2C13%2C14%29%2Ft6-%2Fm0%2Fs1
|
| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC9H11NO4%2Fc10-6%289%2813%2914%293-5-1-2-7%2811%298%2812%294-5%2Fh1-2%2C4%2C6%2C11-12H%2C3%2C10H2%2C%28H%2C13%2C14%29%2Ft6-%2Fm0%2Fs1
|
| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC21H36NO%2Fc1-4-22%285-2%2C6-3%2918-17-21%2823%2C19-13-9-7-10-14-19%2920-15-11-8-12-16-20%2Fh7%2C9-10%2C13-14%2C20%2C23H%2C4-6%2C8%2C11-12%2C15-18H2%2C1-3H3%2Fq%2B1
|
| http://biocyc.org/biopax/bi... |
<cml> <molecule id="Thyroglobulin-triiodothyronines" title="[thyroglobulin]-triiodothyronine" formalCharge="0" dictRef="dictThyroglobulin-triiodothyronines"> <atomArray> <atom id="Thyroglobulin-triiodothyronines-atom1" elementType="Protein" x2="-39704.0" y2="-22687.0"/> <atom id="Thyroglobulin-triiodothyronines-atom2" elementType="N" x2="-32559.0" y2="-18562.0"/> <atom id="Thyroglobulin-triiodothyronines-atom3" elementType="C" x2="-25414.0" y2="-22687.0"/> <atom id="Thyroglobulin-triiodothyronines-atom4" elementType="C" x2="-18269.0" y2="-18562.0"/> <atom id="Thyroglobulin-triiodothyronines-atom5" elementType="C" x2="-11125.0" y2="-22687.0"/> <atom id="Thyroglobulin-triiodothyronines-atom6" elementType="O" x2="-25414.0" y2="-30937.0"/> <atom id="Thyroglobulin-triiodothyronines-atom7" elementType="N" x2="-18269.0" y2="-10312.0"/> <atom id="Thyroglobulin-triiodothyronines-atom8" elementType="C" x2="-24735.0" y2="-5188.0"/> <atom id="Thyroglobulin-triiodothyronines-atom9" elementType="Protein" x2="-24629.0" y2="3061.0"/> <atom id="Thyroglobulin-triiodothyronines-atom10" elementType="O" x2="-32185.0" y2="-8731.0"/> <atom id="Thyroglobulin-triiodothyronines-atom11" elementType="C" x2="-3980.0" y2="-18562.0"/> <atom id="Thyroglobulin-triiodothyronines-atom12" elementType="C" x2="3165.0" y2="-22688.0"/> <atom id="Thyroglobulin-triiodothyronines-atom13" elementType="C" x2="-3980.0" y2="-10312.0"/> <atom id="Thyroglobulin-triiodothyronines-atom14" elementType="C" x2="3165.0" y2="-6187.0"/> <atom id="Thyroglobulin-triiodothyronines-atom15" elementType="C" x2="10309.0" y2="-10312.0"/> <atom id="Thyroglobulin-triiodothyronines-atom16" elementType="C" x2="10309.0" y2="-18562.0"/> <atom id="Thyroglobulin-triiodothyronines-atom17" elementType="O" x2="17454.0" y2="-6187.0"/> <atom id="Thyroglobulin-triiodothyronines-atom18" elementType="I" x2="17454.0" y2="-22686.0"/> <atom id="Thyroglobulin-triiodothyronines-atom19" elementType="I" x2="3165.0" y2="2063.0"/> <atom id="Thyroglobulin-triiodothyronines-atom20" elementType="C" x2="24647.0" y2="-2147.0"/> <atom id="Thyroglobulin-triiodothyronines-atom21" elementType="C" x2="31792.0" y2="-6273.0"/> <atom id="Thyroglobulin-triiodothyronines-atom22" elementType="C" x2="24647.0" y2="6103.0"/> <atom id="Thyroglobulin-triiodothyronines-atom23" elementType="C" x2="31792.0" y2="10228.0"/> <atom id="Thyroglobulin-triiodothyronines-atom24" elementType="C" x2="38937.0" y2="6103.0"/> <atom id="Thyroglobulin-triiodothyronines-atom25" elementType="C" x2="38937.0" y2="-2147.0"/> <atom id="Thyroglobulin-triiodothyronines-atom26" elementType="O" x2="46081.0" y2="10228.0"/> <atom id="Thyroglobulin-triiodothyronines-atom27" elementType="I" x2="46081.0" y2="-6272.0"/> </atomArray> <bondArray> <bond id="Thyroglobulin-triiodothyronines-bond1" atomRefs="Thyroglobulin-triiodothyronines-atom1 Thyroglobulin-triiodothyronines-atom2" order="1"/> <bond id="Thyroglobulin-triiodothyronines-bond2" atomRefs="Thyroglobulin-triiodothyronines-atom2 Thyroglobulin-triiodothyronines-atom3" order="1"/> <bond id="Thyroglobulin-triiodothyronines-bond3" atomRefs="Thyroglobulin-triiodothyronines-atom3 Thyroglobulin-triiodothyronines-atom4" order="1"/> <bond id="Thyroglobulin-triiodothyronines-bond4" atomRefs="Thyroglobulin-triiodothyronines-atom4 Thyroglobulin-triiodothyronines-atom5" order="1"/> <bond id="Thyroglobulin-triiodothyronines-bond5" atomRefs="Thyroglobulin-triiodothyronines-atom3 Thyroglobulin-triiodothyronines-atom6" order="2"/> <bond id="Thyroglobulin-triiodothyronines-bond6" atomRefs="Thyroglobulin-triiodothyronines-atom4 Thyroglobulin-triiodothyronines-atom7" order="1"/> <bond id="Thyroglobulin-triiodothyronines-bond7" atomRefs="Thyroglobulin-triiodothyronines-atom7 Thyroglobulin-triiodothyronines-atom8" order="1"/> <bond id="Thyroglobulin-triiodothyronines-bond8" atomRefs="Thyroglobulin-triiodothyronines-atom8 Thyroglobulin-triiodothyronines-atom9" order="1"/> <bond id="Thyroglobulin-triiodothyronines-bond9" atomRefs="Thyroglobulin-triiodothyronines-atom8 Thyroglobulin-triiodothyronines-atom10" order="2"/> <bond id="Thyroglobulin-triiodothyronines-bond10" atomRefs="Thyroglobulin-triiodothyronines-atom5 Thyroglobulin-triiodothyronines-atom11" order="1"/> <bond id="Thyroglobulin-triiodothyronines-bond11" atomRefs="Thyroglobulin-triiodothyronines-atom12 Thyroglobulin-triiodothyronines-atom11" order="2"/> <bond id="Thyroglobulin-triiodothyronines-bond12" atomRefs="Thyroglobulin-triiodothyronines-atom11 Thyroglobulin-triiodothyronines-atom13" order="1"/> <bond id="Thyroglobulin-triiodothyronines-bond13" atomRefs="Thyroglobulin-triiodothyronines-atom13 Thyroglobulin-triiodothyronines-atom14" order="2"/> <bond id="Thyroglobulin-triiodothyronines-bond14" atomRefs="Thyroglobulin-triiodothyronines-atom14 Thyroglobulin-triiodothyronines-atom15" order="1"/> <bond id="Thyroglobulin-triiodothyronines-bond15" atomRefs="Thyroglobulin-triiodothyronines-atom15 Thyroglobulin-triiodothyronines-atom16" order="2"/> <bond id="Thyroglobulin-triiodothyronines-bond16" atomRefs="Thyroglobulin-triiodothyronines-atom12 Thyroglobulin-triiodothyronines-atom16" order="1"/> <bond id="Thyroglobulin-triiodothyronines-bond17" atomRefs="Thyroglobulin-triiodothyronines-atom15 Thyroglobulin-triiodothyronines-atom17" order="1"/> <bond id="Thyroglobulin-triiodothyronines-bond18" atomRefs="Thyroglobulin-triiodothyronines-atom16 Thyroglobulin-triiodothyronines-atom18" order="1"/> <bond id="Thyroglobulin-triiodothyronines-bond19" atomRefs="Thyroglobulin-triiodothyronines-atom14 Thyroglobulin-triiodothyronines-atom19" order="1"/> <bond id="Thyroglobulin-triiodothyronines-bond20" atomRefs="Thyroglobulin-triiodothyronines-atom17 Thyroglobulin-triiodothyronines-atom20" order="1"/> <bond id="Thyroglobulin-triiodothyronines-bond21" atomRefs="Thyroglobulin-triiodothyronines-atom21 Thyroglobulin-triiodothyronines-atom20" order="2"/> <bond id="Thyroglobulin-triiodothyronines-bond22" atomRefs="Thyroglobulin-triiodothyronines-atom20 Thyroglobulin-triiodothyronines-atom22" order="1"/> <bond id="Thyroglobulin-triiodothyronines-bond23" atomRefs="Thyroglobulin-triiodothyronines-atom22 Thyroglobulin-triiodothyronines-atom23" order="2"/> <bond id="Thyroglobulin-triiodothyronines-bond24" atomRefs="Thyroglobulin-triiodothyronines-atom23 Thyroglobulin-triiodothyronines-atom24" order="1"/> <bond id="Thyroglobulin-triiodothyronines-bond25" atomRefs="Thyroglobulin-triiodothyronines-atom24 Thyroglobulin-triiodothyronines-atom25" order="2"/> <bond id="Thyroglobulin-triiodothyronines-bond26" atomRefs="Thyroglobulin-triiodothyronines-atom21 Thyroglobulin-triiodothyronines-atom25" order="1"/> <bond id="Thyroglobulin-triiodothyronines-bond27" atomRefs="Thyroglobulin-triiodothyronines-atom24 Thyroglobulin-triiodothyronines-atom26" order="1"/> <bond id="Thyroglobulin-triiodothyronines-bond28" atomRefs="Thyroglobulin-triiodothyronines-atom25 Thyroglobulin-triiodothyronines-atom27" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(=O)([Protein])NC(CC2(C=C(I)C(OC1(C=CC(O)=C(I)C=1))=C(I)C=2))C(=O)N[Protein]</string> </molecule> </cml>
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| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC15H20O3%2Fc1-11%286-8-16%295-7-15%2818%2912%282%299-13%2817%2910-14%2815%2C3%294%2Fh5-9%2C18H%2C10H2%2C1-4H3%2Fb7-5%2B%2C11-6-%2Ft15-%2Fm1%2Fs1
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| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC15H20O3%2Fc1-11%286-8-16%295-7-15%2818%2912%282%299-13%2817%2910-14%2815%2C3%294%2Fh5-9%2C18H%2C10H2%2C1-4H3%2Fb7-5%2B%2C11-6-%2Ft15-%2Fm1%2Fs1
|
| http://biocyc.org/biopax/bi... |
<cml> <molecule id="SUPER-OXIDE" title="superoxide" formalCharge="-1" dictRef="dictSUPER-OXIDE"> <atomArray> <atom id="SUPER-OXIDE-atom1" elementType="O" x2="998.0" y2="1630.0"/> <atom id="SUPER-OXIDE-atom2" elementType="O" x2="1768.0" y2="1334.0" formalCharge="-1"/> </atomArray> <bondArray> <bond id="SUPER-OXIDE-bond1" atomRefs="SUPER-OXIDE-atom1 SUPER-OXIDE-atom2" order="2"/> </bondArray> <formula concise="O 2"/> <float title="molecularWeight" units="g/mol">31.999</float> <string title="smiles">O=[O-]</string> </molecule> </cml>
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| http://biocyc.org/biopax/bi... |
<cml> <molecule id="CPD-11501" title="a vitamin K" formalCharge="0" dictRef="dictCPD-11501"> <atomArray> <atom id="CPD-11501-atom1" elementType="C" x2="1649.0" y2="824.0"/> <atom id="CPD-11501-atom2" elementType="C" x2="5274.0" y2="-430.0"/> <atom id="CPD-11501-atom3" elementType="C" x2="5274.0" y2="430.0"/> <atom id="CPD-11501-atom4" elementType="C" x2="4527.0" y2="-853.0"/> <atom id="CPD-11501-atom5" elementType="C" x2="4527.0" y2="853.0"/> <atom id="CPD-11501-atom6" elementType="C" x2="2362.0" y2="-412.0"/> <atom id="CPD-11501-atom7" elementType="C" x2="3790.0" y2="-412.0"/> <atom id="CPD-11501-atom8" elementType="C" x2="3790.0" y2="412.0"/> <atom id="CPD-11501-atom9" elementType="C" x2="2362.0" y2="412.0"/> <atom id="CPD-11501-atom10" elementType="C" x2="3076.0" y2="-824.0"/> <atom id="CPD-11501-atom11" elementType="C" x2="3076.0" y2="824.0"/> <atom id="CPD-11501-atom12" elementType="O" x2="3076.0" y2="-1649.0"/> <atom id="CPD-11501-atom13" elementType="O" x2="3076.0" y2="1649.0"/> <atom id="CPD-11501-atom14" elementType="R" x2="1648.0" y2="-824.0"/> </atomArray> <bondArray> <bond id="CPD-11501-bond1" atomRefs="CPD-11501-atom11 CPD-11501-atom13" order="2"/> <bond id="CPD-11501-bond2" atomRefs="CPD-11501-atom10 CPD-11501-atom12" order="2"/> <bond id="CPD-11501-bond3" atomRefs="CPD-11501-atom9 CPD-11501-atom11" order="1"/> <bond id="CPD-11501-bond4" atomRefs="CPD-11501-atom8 CPD-11501-atom11" order="1"/> <bond id="CPD-11501-bond5" atomRefs="CPD-11501-atom7 CPD-11501-atom10" order="1"/> <bond id="CPD-11501-bond6" atomRefs="CPD-11501-atom8 CPD-11501-atom7" order="2"/> <bond id="CPD-11501-bond7" atomRefs="CPD-11501-atom6 CPD-11501-atom10" order="1"/> <bond id="CPD-11501-bond8" atomRefs="CPD-11501-atom6 CPD-11501-atom9" order="2"/> <bond id="CPD-11501-bond9" atomRefs="CPD-11501-atom5 CPD-11501-atom8" order="1"/> <bond id="CPD-11501-bond10" atomRefs="CPD-11501-atom7 CPD-11501-atom4" order="1"/> <bond id="CPD-11501-bond11" atomRefs="CPD-11501-atom3 CPD-11501-atom5" order="2"/> <bond id="CPD-11501-bond12" atomRefs="CPD-11501-atom4 CPD-11501-atom2" order="2"/> <bond id="CPD-11501-bond13" atomRefs="CPD-11501-atom2 CPD-11501-atom3" order="1"/> <bond id="CPD-11501-bond14" atomRefs="CPD-11501-atom1 CPD-11501-atom9" order="1"/> <bond id="CPD-11501-bond15" atomRefs="CPD-11501-atom6 CPD-11501-atom14" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">CC2(=C([R])C(C1(C=CC=CC=1C2=O))=O)</string> </molecule> </cml>
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| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FCH2O2%2Fc2-1-3%2Fh1H%2C%28H%2C2%2C3%29
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| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC8H16O2%2Fc1-2-3-4-5-6-7-8%289%2910%2Fh2-7H2%2C1H3%2C%28H%2C9%2C10%29%2Fp-1
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| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC18H32O3%2Fc1-2-3-11-14-17%2819%2915-12-9-7-5-4-6-8-10-13-16-18%2820%2921%2Fh7%2C9%2C12%2C15%2C17%2C19H%2C2-6%2C8%2C10-11%2C13-14%2C16H2%2C1H3%2C%28H%2C20%2C21%29%2Fb9-7-%2C15-12%2B%2Ft17-%2Fm0%2Fs1
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| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC8H6O4%2Fc9-6-3-1-5%282-4-6%297%2810%298%2811%2912%2Fh1-4%2C9H%2C%28H%2C11%2C12%29%2Fp-1
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| http://biocyc.org/biopax/bi... |
<cml> <molecule id="Amino-Acids-20" title="a standard alpha amino acid" formalCharge="0" dictRef="dictAmino-Acids-20"> <atomArray> <atom id="Amino-Acids-20-atom1" elementType="N" x2="786.0" y2="0.0" formalCharge="1"/> <atom id="Amino-Acids-20-atom2" elementType="O" x2="1461.0" y2="-2065.0"/> <atom id="Amino-Acids-20-atom3" elementType="O" x2="2210.0" y2="-808.0" formalCharge="-1"/> <atom id="Amino-Acids-20-atom4" elementType="R" x2="0.0" y2="-1211.0"/> <atom id="Amino-Acids-20-atom5" elementType="C" x2="1466.0" y2="-1211.0"/> <atom id="Amino-Acids-20-atom6" elementType="C" x2="786.0" y2="-744.0"/> </atomArray> <bondArray> <bond id="Amino-Acids-20-bond1" atomRefs="Amino-Acids-20-atom5 Amino-Acids-20-atom6" order="1"/> <bond id="Amino-Acids-20-bond2" atomRefs="Amino-Acids-20-atom4 Amino-Acids-20-atom6" order="1"/> <bond id="Amino-Acids-20-bond3" atomRefs="Amino-Acids-20-atom3 Amino-Acids-20-atom5" order="1"/> <bond id="Amino-Acids-20-bond4" atomRefs="Amino-Acids-20-atom2 Amino-Acids-20-atom5" order="2"/> <bond id="Amino-Acids-20-bond5" atomRefs="Amino-Acids-20-atom6 Amino-Acids-20-atom1" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(=O)([O-])C([N+])[R]</string> </molecule> </cml>
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| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC19H20N2O3S%2Fc1-2-13-3-6-15%2820-12-13%299-10-24-16-7-4-14%285-8-16%2911-17-18%2822%2921-19%2823%2925-17%2Fh3-8%2C12%2C17H%2C2%2C9-11H2%2C1H3%2C%28H%2C21%2C22%2C23%29
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| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC9H10N2%2Fc1-3-8%2810-5-1%297-9-4-2-6-11-9%2Fh1-6%2C10-11H%2C7H2
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| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC10H15N5O9P2%2Fc11-9-8-10%2813-3-12-9%2915%284-14-8%297-1-5%2816%296%2823-7%292-22-26%2820%2C21%2924-25%2817%2C18%2919%2Fh3-7%2C16H%2C1-2H2%2C%28H%2C20%2C21%29%28H2%2C11%2C12%2C13%29%28H2%2C17%2C18%2C19%29%2Ft5-%2C6%2B%2C7%2B%2Fm0%2Fs1
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| http://biocyc.org/biopax/bi... |
<cml> <molecule id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP" title="5beta-cholestane-3alpha,7alpha,12alpha-triol" formalCharge="0" dictRef="dict5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP"> <atomArray> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom1" elementType="C" x2="2167900.0" y2="-2472100.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom2" elementType="C" x2="4287000.0" y2="-3710000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom3" elementType="O" x2="0.0" y2="-410000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom4" elementType="O" x2="4287000.0" y2="-410000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom5" elementType="C" x2="714000.0" y2="-1647000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom6" elementType="C" x2="1429000.0" y2="-2060000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom7" elementType="C" x2="5556000.0" y2="-2472000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom8" elementType="C" x2="5071000.0" y2="-1805000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom9" elementType="C" x2="1429000.0" y2="-410000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom10" elementType="C" x2="2858000.0" y2="-410000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom11" elementType="C" x2="2858000.0" y2="-2885000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom12" elementType="C" x2="714000.0" y2="-822000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom13" elementType="C" x2="3572000.0" y2="-822000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom14" elementType="C" x2="3572000.0" y2="-3297000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom15" elementType="C" x2="2143000.0" y2="-822000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom16" elementType="C" x2="5071000.0" y2="-3140000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom17" elementType="C" x2="2858000.0" y2="-2060000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom18" elementType="C" x2="4287000.0" y2="-2060000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom19" elementType="C" x2="2143000.0" y2="-1647000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom20" elementType="C" x2="3572000.0" y2="-1647000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom21" elementType="C" x2="4287000.0" y2="-2885000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom22" elementType="C" x2="5114200.0" y2="-3963900.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom23" elementType="C" x2="5828700.0" y2="-4376400.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom24" elementType="C" x2="6543100.0" y2="-3963900.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom25" elementType="C" x2="7257600.0" y2="-4376400.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom26" elementType="C" x2="7972100.0" y2="-3963900.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom27" elementType="C" x2="8686500.0" y2="-4376400.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom28" elementType="C" x2="7972100.0" y2="-3138900.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom29" elementType="C" x2="4410800.0" y2="-4394900.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom30" elementType="H" x2="5862100.0" y2="-3374200.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom31" elementType="O" x2="3571700.0" y2="-4122000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom32" elementType="H" x2="2143200.0" y2="3000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom33" elementType="H" x2="2857700.0" y2="-1235000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom34" elementType="H" x2="3572300.0" y2="-2472000.0"/> <atom id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom35" elementType="H" x2="4373200.0" y2="-1239500.0"/> </atomArray> <bondArray> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond1" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom21 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom18" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond2" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom18 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom20" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond3" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom20 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom17" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond4" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom17 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom19" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond5" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom16 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom21" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond6" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom19 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom15" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond7" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom21 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom14" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond8" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom20 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom13" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond9" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom17 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom11" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond10" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom14 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom11" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond11" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom15 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom10" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond12" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom13 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom10" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond13" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom15 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom9" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond14" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom12 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom9" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond15" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom18 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom8" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond16" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom16 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom7" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond17" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom7 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom8" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond18" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom19 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom6" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond19" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom12 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom5" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond20" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom5 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom6" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond21" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom13 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom4" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond22" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom12 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom3" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond23" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom21 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom2" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond24" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom19 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom1" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond25" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom16 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom22" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond26" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom22 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom23" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond27" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom23 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom24" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond28" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom24 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom25" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond29" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom25 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom26" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond30" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom26 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom27" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond31" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom26 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom28" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond32" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom22 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom29" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond33" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom16 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom30" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond34" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom14 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom31" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond35" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom15 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom32" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond36" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom17 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom33" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond37" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom20 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom34" order="1"/> <bond id="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-bond38" atomRefs="5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom18 5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP-atom35" order="1"/> </bondArray> <formula concise="H 48 O 3 C 27"/> <float title="molecularWeight" units="g/mol">420.674</float> <string title="smiles">CC34(CCC(O)C[CH](CC(O)[CH]1([CH](CC(O)C2(C)([CH](C(C)CCCC(C)C)CC[CH]12))3))4)</string> </molecule> </cml>
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| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FH5O10P3%2Fc1-11%282%2C3%299-13%287%2C8%2910-12%284%2C5%296%2Fh%28H%2C7%2C8%29%28H2%2C1%2C2%2C3%29%28H2%2C4%2C5%2C6%29%2Fp-5
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| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC3H6N2O7%2Fc6-1-3%2812-5%289%2910%292-11-4%287%298%2Fh3%2C6H%2C1-2H2
|
| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC20H29N10O22P5%2Fc21-15-9-17%2825-3-23-15%2929%285-27-9%2919-13%2833%2911%2831%297%2847-19%291-45-53%2835%2C36%2949-55%2839%2C40%2951-57%2843%2C44%2952-56%2841%2C42%2950-54%2837%2C38%2946-2-8-12%2832%2914%2834%2920%2848-8%2930-6-28-10-16%2822%2924-4-26-18%2810%2930%2Fh3-8%2C11-14%2C19-20%2C31-34H%2C1-2H2%2C%28H%2C35%2C36%29%28H%2C37%2C38%29%28H%2C39%2C40%29%28H%2C41%2C42%29%28H%2C43%2C44%29%28H2%2C21%2C23%2C25%29%28H2%2C22%2C24%2C26%29%2Fp-5%2Ft7-%2C8-%2C11-%2C12-%2C13-%2C14-%2C19-%2C20-%2Fm1%2Fs1
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| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC27H44O%2Fc1-18%282%297-6-8-19%283%2923-11-12-24-22-10-9-20-17-21%2828%2913-15-26%2820%2C4%2925%2822%2914-16-27%2823%2C24%295%2Fh9-10%2C18-19%2C21%2C23-25%2C28H%2C6-8%2C11-17H2%2C1-5H3%2Ft19-%2C21%2B%2C23-%2C24%2B%2C25%2B%2C26%2B%2C27-%2Fm1%2Fs1
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| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC4H7NO%2Fc1-4%282%2C6%293-5%2Fh6H%2C1-2H3
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| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC9H15N5O3%2Fc1-3%2815%296%2816%294-2-11-7-5%2812-4%298%2817%2914-9%2810%2913-7%2Fh3-4%2C6%2C12%2C15-16H%2C2H2%2C1H3%2C%28H4%2C10%2C11%2C13%2C14%2C17%29%2Ft3-%2C4%2B%2C6%2B%2Fm0%2Fs1
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| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC30H50O%2Fc1-21%282%2910-9-15-27%285%2916-19-30%288%2924-13-11-22-23%2812-14-25%2831%2926%2822%2C3%294%2929%2824%2C7%2918-17-28%2830%2C6%2920-27%2Fh10-11%2C23-25%2C31H%2C9%2C12-20H2%2C1-8H3%2Ft23-%2C24%2B%2C25%2B%2C27-%2C28%2B%2C29%2B%2C30-%2Fm1%2Fs1
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| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC6H12O3%2Fc7-5-3-1-2-4-6%288%299%2Fh7H%2C1-5H2%2C%28H%2C8%2C9%29%2Fp-1
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| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC24H40N7O18P3S%2Fc1-24%282%2C19%2836%2922%2837%2927-5-3-14%2833%2926-6-8-53-15%2834%294-7-32%2910-46-52%2843%2C44%2949-51%2841%2C42%2945-9-13-18%2848-50%2838%2C39%2940%2917%2835%2923%2847-13%2931-12-30-16-20%2825%2928-11-29-21%2816%2931%2Fh11-13%2C17-19%2C23%2C32%2C35-36H%2C3-10H2%2C1-2H3%2C%28H%2C26%2C33%29%28H%2C27%2C37%29%28H%2C41%2C42%29%28H%2C43%2C44%29%28H2%2C25%2C28%2C29%29%28H2%2C38%2C39%2C40%29%2Fp-4%2Ft13-%2C17-%2C18-%2C19%2B%2C23-%2Fm1%2Fs1
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| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC33H40N4O6%2Fc1-7-18-14%283%2922%2812-25-19%288-2%2916%285%2932%2841%2936-25%2934-24%2818%2913-23-17%286%2928-26%2838%2911-21%2831%2828%2935-23%2930-20%289-10-27%2839%2940%2915%284%2929%2837-30%2933%2842%2943%2Fh8%2C15%2C20%2C25%2C29%2C34-35%2C37H%2C2%2C7%2C9-13H2%2C1%2C3-6H3%2C%28H%2C36%2C41%29%28H%2C39%2C40%29%28H%2C42%2C43%29%2Fb30-21-%2Ft15-%2C20-%2C25%3F%2C29-%2Fm0%2Fs1
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| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC19H26O4%2Fc1-12%282%298-7-9-13%283%2910-11-15-14%284%2916%2820%2918%2822-5%2919%2823-6%2917%2815%2921%2Fh8%2C10H%2C7%2C9%2C11H2%2C1-6H3%2Fb13-10%2B
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| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC10H13N4O9P%2Fc15-5-3%281-22-24%2819%2C20%2921%2923-9%286%285%2916%2914-2-11-4-7%2814%2912-10%2818%2913-8%284%2917%2Fh2-3%2C5-6%2C9%2C15-16H%2C1H2%2C%28H2%2C19%2C20%2C21%29%28H2%2C12%2C13%2C17%2C18%29%2Ft3-%2C5-%2C6-%2C9-%2Fm1%2Fs1
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| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC2H4O4S%2Fc3-1-2-7%284%2C5%296%2Fh1H%2C2H2%2C%28H%2C4%2C5%2C6%29
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| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FHO2%2Fc1-2%2Fh1H
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| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC5H11O8P%2Fc6-1-2-3%287%294%288%295%2812-2%2913-14%289%2C10%2911%2Fh2-8H%2C1H2%2C%28H2%2C9%2C10%2C11%29%2Fp-2%2Ft2-%2C3-%2C4-%2C5-%2Fm1%2Fs1
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| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC14H26O2%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14%2815%2916%2Fh5-6H%2C2-4%2C7-13H2%2C1H3%2C%28H%2C15%2C16%29%2Fb6-5-
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| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC6H10O6%2Fc7-1-2-3%288%294%289%295%2810%296%2811%2912-2%2Fh2-5%2C7-10H%2C1H2%2Ft2-%2C3-%2C4%2B%2C5-%2Fm1%2Fs1
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| http://biocyc.org/biopax/bi... |
<cml> <molecule id="Protein-L-Aspartates" title="a [protein]-L-aspartate" formalCharge="0" dictRef="dictProtein-L-Aspartates"> <atomArray> <atom id="Protein-L-Aspartates-atom1" elementType="O" x2="-5644.0" y2="-3852.0"/> <atom id="Protein-L-Aspartates-atom2" elementType="C" x2="1501.0" y2="8523.0"/> <atom id="Protein-L-Aspartates-atom3" elementType="N" x2="8646.0" y2="-3852.0"/> <atom id="Protein-L-Aspartates-atom4" elementType="C" x2="1501.0" y2="-7977.0"/> <atom id="Protein-L-Aspartates-atom5" elementType="Protein" x2="1501.0" y2="-16227.0"/> <atom id="Protein-L-Aspartates-atom6" elementType="O" x2="1501.0" y2="16773.0"/> <atom id="Protein-L-Aspartates-atom7" elementType="C" x2="8646.0" y2="4398.0"/> <atom id="Protein-L-Aspartates-atom8" elementType="C" x2="15790.0" y2="8523.0"/> <atom id="Protein-L-Aspartates-atom9" elementType="C" x2="21624.0" y2="2689.0"/> <atom id="Protein-L-Aspartates-atom10" elementType="O" x2="28769.0" y2="6814.0"/> <atom id="Protein-L-Aspartates-atom11" elementType="O" x2="21624.0" y2="-5561.0"/> <atom id="Protein-L-Aspartates-atom12" elementType="N" x2="-5644.0" y2="4398.0"/> <atom id="Protein-L-Aspartates-atom13" elementType="Protein" x2="-12788.0" y2="8523.0"/> </atomArray> <bondArray> <bond id="Protein-L-Aspartates-bond1" atomRefs="Protein-L-Aspartates-atom4 Protein-L-Aspartates-atom5" order="1"/> <bond id="Protein-L-Aspartates-bond2" atomRefs="Protein-L-Aspartates-atom2 Protein-L-Aspartates-atom6" order="2"/> <bond id="Protein-L-Aspartates-bond3" atomRefs="Protein-L-Aspartates-atom4 Protein-L-Aspartates-atom3" order="1"/> <bond id="Protein-L-Aspartates-bond4" atomRefs="Protein-L-Aspartates-atom4 Protein-L-Aspartates-atom1" order="2"/> <bond id="Protein-L-Aspartates-bond5" atomRefs="Protein-L-Aspartates-atom2 Protein-L-Aspartates-atom7" order="1"/> <bond id="Protein-L-Aspartates-bond6" atomRefs="Protein-L-Aspartates-atom7 Protein-L-Aspartates-atom3" order="1"/> <bond id="Protein-L-Aspartates-bond7" atomRefs="Protein-L-Aspartates-atom7 Protein-L-Aspartates-atom8" order="1"/> <bond id="Protein-L-Aspartates-bond8" atomRefs="Protein-L-Aspartates-atom8 Protein-L-Aspartates-atom9" order="1"/> <bond id="Protein-L-Aspartates-bond9" atomRefs="Protein-L-Aspartates-atom9 Protein-L-Aspartates-atom10" order="2"/> <bond id="Protein-L-Aspartates-bond10" atomRefs="Protein-L-Aspartates-atom9 Protein-L-Aspartates-atom11" order="1"/> <bond id="Protein-L-Aspartates-bond11" atomRefs="Protein-L-Aspartates-atom2 Protein-L-Aspartates-atom12" order="1"/> <bond id="Protein-L-Aspartates-bond12" atomRefs="Protein-L-Aspartates-atom12 Protein-L-Aspartates-atom13" order="1"/> </bondArray> <formula concise=""/> <string title="smiles">C(N[Protein])(C(CC(O)=O)NC(=O)[Protein])=O</string> </molecule> </cml>
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| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC19H32O2%2Fc1-18-9-7-13%2820%2911-12%2818%293-4-14-15-5-6-17%2821%2919%2815%2C2%2910-8-16%2814%2918%2Fh12-17%2C20-21H%2C3-11H2%2C1-2H3%2Ft12-%2C13%2B%2C14-%2C15-%2C16-%2C17-%2C18-%2C19-%2Fm0%2Fs1
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| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC18H19NO7%2Fc20-13-14%2821%2916%2817%2823%2924%2925-18%2815%2813%2922%2926-19-12-8-6-11%287-9-12%2910-4-2-1-3-5-10%2Fh1-9%2C13-16%2C18-22H%2C%28H%2C23%2C24%29%2Ft13-%2C14-%2C15%2B%2C16-%2C18-%2Fm0%2Fs1
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| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC6H12O2%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H%2C7%2C8%29%2Fp-1
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| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC10H14NO5PS%2Fc1-3-14-17%2818%2C15-4-2%2916-10-7-5-9%286-8-10%2911%2812%2913%2Fh5-8H%2C3-4H2%2C1-2H3
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| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC20H32O3%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19%2821%2917-15-18-20%2822%2923%2Fh6-7%2C9-10%2C12-14%2C16%2C19%2C21H%2C2-5%2C8%2C11%2C15%2C17-18H2%2C1H3%2C%28H%2C22%2C23%29%2Fp-1%2Fb7-6-%2C10-9-%2C13-12-%2C16-14%2B
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| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC3H4O3%2Fc1-2%284%293%285%296%2Fh1H3%2C%28H%2C5%2C6%29%2Fp-1
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| urn:biopax:ChemicalStructur... |
InChI%3D1S%2FC2H4O3%2Fc3-1-2%284%295%2Fh3H%2C1H2%2C%28H%2C4%2C5%29%2Fp-1
|