Source:http://biocyc.org/biopax/biopax-level3ChemicalStructure167070
| Predicate | Object |
|---|---|
| rdf:type | |
| biopax3:structureData |
<cml> <molecule id="CPD-4187" title="7-dehydro-cholesterol" formalCharge="0" dictRef="dictCPD-4187"> <atomArray> <atom id="CPD-4187-atom1" elementType="C" x2="30625.0" y2="8937.0"/> <atom id="CPD-4187-atom2" elementType="C" x2="23480.0" y2="13062.0"/> <atom id="CPD-4187-atom3" elementType="C" x2="30625.0" y2="25438.0"/> <atom id="CPD-4187-atom4" elementType="C" x2="37769.0" y2="21313.0"/> <atom id="CPD-4187-atom5" elementType="C" x2="44913.0" y2="25438.0"/> <atom id="CPD-4187-atom6" elementType="C" x2="52058.0" y2="21313.0"/> <atom id="CPD-4187-atom7" elementType="C" x2="52058.0" y2="13062.0"/> <atom id="CPD-4187-atom8" elementType="C" x2="44913.0" y2="8937.0"/> <atom id="CPD-4187-atom9" elementType="C" x2="52058.0" y2="-3438.0"/> <atom id="CPD-4187-atom10" elementType="C" x2="44913.0" y2="687.0"/> <atom id="CPD-4187-atom11" elementType="C" x2="67049.0" y2="-1862.0"/> <atom id="CPD-4187-atom12" elementType="C" x2="77779.0" y2="-11299.0"/> <atom id="CPD-4187-atom13" elementType="C" x2="83227.0" y2="-5105.0"/> <atom id="CPD-4187-atom14" elementType="C" x2="104853.0" y2="-2153.0"/> <atom id="CPD-4187-atom15" elementType="C" x2="94124.0" y2="7285.0"/> <atom id="CPD-4187-atom16" elementType="C" x2="96765.0" y2="-532.0"/> <atom id="CPD-4187-atom17" elementType="C" x2="37769.0" y2="13062.0"/> <atom id="CPD-4187-atom18" elementType="C" x2="37769.0" y2="4812.0"/> <atom id="CPD-4187-atom19" elementType="C" x2="59203.0" y2="-7563.0"/> <atom id="CPD-4187-atom20" elementType="C" x2="91317.0" y2="-6726.0"/> <atom id="CPD-4187-atom21" elementType="C" x2="69690.0" y2="-9678.0"/> <atom id="CPD-4187-atom22" elementType="C" x2="64241.0" y2="-15873.0"/> <atom id="CPD-4187-atom23" elementType="C" x2="23480.0" y2="21313.0"/> <atom id="CPD-4187-atom24" elementType="O" x2="16336.0" y2="25438.0"/> <atom id="CPD-4187-atom25" elementType="C" x2="59203.0" y2="8937.0"/> <atom id="CPD-4187-atom26" elementType="C" x2="59203.0" y2="687.0"/> <atom id="CPD-4187-atom27" elementType="C" x2="67049.0" y2="11486.0"/> <atom id="CPD-4187-atom28" elementType="C" x2="71898.0" y2="4812.0"/> </atomArray> <bondArray> <bond id="CPD-4187-bond1" atomRefs="CPD-4187-atom26 CPD-4187-atom25" order="1"/> <bond id="CPD-4187-bond2" atomRefs="CPD-4187-atom28 CPD-4187-atom11" order="1"/> <bond id="CPD-4187-bond3" atomRefs="CPD-4187-atom27 CPD-4187-atom28" order="1"/> <bond id="CPD-4187-bond4" atomRefs="CPD-4187-atom26 CPD-4187-atom11" order="1"/> <bond id="CPD-4187-bond5" atomRefs="CPD-4187-atom25 CPD-4187-atom27" order="1"/> <bond id="CPD-4187-bond6" atomRefs="CPD-4187-atom23 CPD-4187-atom24" order="1"/> <bond id="CPD-4187-bond7" atomRefs="CPD-4187-atom21 CPD-4187-atom22" order="1"/> <bond id="CPD-4187-bond8" atomRefs="CPD-4187-atom26 CPD-4187-atom19" order="1"/> <bond id="CPD-4187-bond9" atomRefs="CPD-4187-atom17 CPD-4187-atom18" order="1"/> <bond id="CPD-4187-bond10" atomRefs="CPD-4187-atom16 CPD-4187-atom15" order="1"/> <bond id="CPD-4187-bond11" atomRefs="CPD-4187-atom14 CPD-4187-atom16" order="1"/> <bond id="CPD-4187-bond12" atomRefs="CPD-4187-atom20 CPD-4187-atom16" order="1"/> <bond id="CPD-4187-bond13" atomRefs="CPD-4187-atom20 CPD-4187-atom13" order="1"/> <bond id="CPD-4187-bond14" atomRefs="CPD-4187-atom12 CPD-4187-atom13" order="1"/> <bond id="CPD-4187-bond15" atomRefs="CPD-4187-atom12 CPD-4187-atom21" order="1"/> <bond id="CPD-4187-bond16" atomRefs="CPD-4187-atom21 CPD-4187-atom11" order="1"/> <bond id="CPD-4187-bond17" atomRefs="CPD-4187-atom9 CPD-4187-atom26" order="1"/> <bond id="CPD-4187-bond18" atomRefs="CPD-4187-atom9 CPD-4187-atom10" order="1"/> <bond id="CPD-4187-bond19" atomRefs="CPD-4187-atom10 CPD-4187-atom8" order="1"/> <bond id="CPD-4187-bond20" atomRefs="CPD-4187-atom8 CPD-4187-atom7" order="1"/> <bond id="CPD-4187-bond21" atomRefs="CPD-4187-atom7 CPD-4187-atom25" order="1"/> <bond id="CPD-4187-bond22" atomRefs="CPD-4187-atom6 CPD-4187-atom7" order="2"/> <bond id="CPD-4187-bond23" atomRefs="CPD-4187-atom5 CPD-4187-atom6" order="1"/> <bond id="CPD-4187-bond24" atomRefs="CPD-4187-atom4 CPD-4187-atom5" order="2"/> <bond id="CPD-4187-bond25" atomRefs="CPD-4187-atom17 CPD-4187-atom4" order="1"/> <bond id="CPD-4187-bond26" atomRefs="CPD-4187-atom8 CPD-4187-atom17" order="1"/> <bond id="CPD-4187-bond27" atomRefs="CPD-4187-atom3 CPD-4187-atom4" order="1"/> <bond id="CPD-4187-bond28" atomRefs="CPD-4187-atom23 CPD-4187-atom3" order="1"/> <bond id="CPD-4187-bond29" atomRefs="CPD-4187-atom2 CPD-4187-atom23" order="1"/> <bond id="CPD-4187-bond30" atomRefs="CPD-4187-atom1 CPD-4187-atom17" order="1"/> <bond id="CPD-4187-bond31" atomRefs="CPD-4187-atom1 CPD-4187-atom2" order="1"/> </bondArray> <formula concise="H 44 O 1 C 27"/> <float title="molecularWeight" units="g/mol">384.644</float> <string title="smiles">CC(CCCC(C2(C3(CCC4(C1(CCC(CC1=CC=C(C(CC2)3)4)O)C))(C)))C)C</string> </molecule> </cml>
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| biopax3:structureFormat |
CML
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