Source:http://biocyc.org/biopax/biopax-level3ChemicalStructure169448
| Predicate | Object |
|---|---|
| rdf:type | |
| biopax3:structureData |
<cml> <molecule id="CPD-8611" title="4alpha-hydroxymethyl-4beta-methyl-5alpha-cholesta-8-en-3beta-ol" formalCharge="0" dictRef="dictCPD-8611"> <atomArray> <atom id="CPD-8611-atom1" elementType="C" x2="7820.0" y2="-3260.0"/> <atom id="CPD-8611-atom2" elementType="C" x2="8882.0" y2="-4216.0"/> <atom id="CPD-8611-atom3" elementType="C" x2="4805.0" y2="-5541.0"/> <atom id="CPD-8611-atom4" elementType="C" x2="2144.0" y2="-3444.0"/> <atom id="CPD-8611-atom5" elementType="C" x2="846.0" y2="-799.0"/> <atom id="CPD-8611-atom6" elementType="C" x2="4404.0" y2="-4709.0"/> <atom id="CPD-8611-atom7" elementType="O" x2="1798.0" y2="0.0"/> <atom id="CPD-8611-atom8" elementType="O" x2="0.0" y2="-1382.0"/> <atom id="CPD-8611-atom9" elementType="C" x2="7523.0" y2="-4658.0"/> <atom id="CPD-8611-atom10" elementType="C" x2="6716.0" y2="-4486.0"/> <atom id="CPD-8611-atom11" elementType="C" x2="2012.0" y2="-799.0"/> <atom id="CPD-8611-atom12" elementType="C" x2="3572.0" y2="-1795.0"/> <atom id="CPD-8611-atom13" elementType="C" x2="2889.0" y2="-3888.0"/> <atom id="CPD-8611-atom14" elementType="C" x2="6164.0" y2="-5099.0"/> <atom id="CPD-8611-atom15" elementType="C" x2="2858.0" y2="-1382.0"/> <atom id="CPD-8611-atom16" elementType="C" x2="714.0" y2="-2620.0"/> <atom id="CPD-8611-atom17" elementType="C" x2="5102.0" y2="-2809.0"/> <atom id="CPD-8611-atom18" elementType="C" x2="5587.0" y2="-3476.0"/> <atom id="CPD-8611-atom19" elementType="C" x2="3603.0" y2="-4301.0"/> <atom id="CPD-8611-atom20" elementType="C" x2="1429.0" y2="-3032.0"/> <atom id="CPD-8611-atom21" elementType="C" x2="8075.0" y2="-4045.0"/> <atom id="CPD-8611-atom22" elementType="C" x2="3603.0" y2="-2651.0"/> <atom id="CPD-8611-atom23" elementType="C" x2="2889.0" y2="-3063.0"/> <atom id="CPD-8611-atom24" elementType="C" x2="5358.0" y2="-4928.0"/> <atom id="CPD-8611-atom25" elementType="C" x2="714.0" y2="-1795.0"/> <atom id="CPD-8611-atom26" elementType="C" x2="4318.0" y2="-3063.0"/> <atom id="CPD-8611-atom27" elementType="C" x2="5102.0" y2="-4143.0"/> <atom id="CPD-8611-atom28" elementType="C" x2="2144.0" y2="-1795.0"/> <atom id="CPD-8611-atom29" elementType="C" x2="2144.0" y2="-2620.0"/> <atom id="CPD-8611-atom30" elementType="C" x2="1429.0" y2="-1382.0"/> <atom id="CPD-8611-atom31" elementType="C" x2="4318.0" y2="-3888.0"/> </atomArray> <bondArray> <bond id="CPD-8611-bond1" atomRefs="CPD-8611-atom1 CPD-8611-atom21" order="1"/> <bond id="CPD-8611-bond2" atomRefs="CPD-8611-atom2 CPD-8611-atom21" order="1"/> <bond id="CPD-8611-bond3" atomRefs="CPD-8611-atom3 CPD-8611-atom24" order="1"/> <bond id="CPD-8611-bond4" atomRefs="CPD-8611-atom29 CPD-8611-atom4" order="1"/> <bond id="CPD-8611-bond5" atomRefs="CPD-8611-atom30 CPD-8611-atom5" order="1"/> <bond id="CPD-8611-bond6" atomRefs="CPD-8611-atom31 CPD-8611-atom6" order="1"/> <bond id="CPD-8611-bond7" atomRefs="CPD-8611-atom7 CPD-8611-atom11" order="1"/> <bond id="CPD-8611-bond8" atomRefs="CPD-8611-atom25 CPD-8611-atom8" order="1"/> <bond id="CPD-8611-bond9" atomRefs="CPD-8611-atom9 CPD-8611-atom10" order="1"/> <bond id="CPD-8611-bond10" atomRefs="CPD-8611-atom9 CPD-8611-atom21" order="1"/> <bond id="CPD-8611-bond11" atomRefs="CPD-8611-atom10 CPD-8611-atom14" order="1"/> <bond id="CPD-8611-bond12" atomRefs="CPD-8611-atom30 CPD-8611-atom11" order="1"/> <bond id="CPD-8611-bond13" atomRefs="CPD-8611-atom12 CPD-8611-atom15" order="1"/> <bond id="CPD-8611-bond14" atomRefs="CPD-8611-atom12 CPD-8611-atom22" order="1"/> <bond id="CPD-8611-bond15" atomRefs="CPD-8611-atom13 CPD-8611-atom19" order="1"/> <bond id="CPD-8611-bond16" atomRefs="CPD-8611-atom13 CPD-8611-atom23" order="1"/> <bond id="CPD-8611-bond17" atomRefs="CPD-8611-atom14 CPD-8611-atom24" order="1"/> <bond id="CPD-8611-bond18" atomRefs="CPD-8611-atom15 CPD-8611-atom28" order="1"/> <bond id="CPD-8611-bond19" atomRefs="CPD-8611-atom16 CPD-8611-atom20" order="1"/> <bond id="CPD-8611-bond20" atomRefs="CPD-8611-atom16 CPD-8611-atom25" order="1"/> <bond id="CPD-8611-bond21" atomRefs="CPD-8611-atom17 CPD-8611-atom18" order="1"/> <bond id="CPD-8611-bond22" atomRefs="CPD-8611-atom17 CPD-8611-atom26" order="1"/> <bond id="CPD-8611-bond23" atomRefs="CPD-8611-atom18 CPD-8611-atom27" order="1"/> <bond id="CPD-8611-bond24" atomRefs="CPD-8611-atom19 CPD-8611-atom31" order="1"/> <bond id="CPD-8611-bond25" atomRefs="CPD-8611-atom20 CPD-8611-atom29" order="1"/> <bond id="CPD-8611-bond26" atomRefs="CPD-8611-atom22 CPD-8611-atom23" order="2"/> <bond id="CPD-8611-bond27" atomRefs="CPD-8611-atom22 CPD-8611-atom26" order="1"/> <bond id="CPD-8611-bond28" atomRefs="CPD-8611-atom23 CPD-8611-atom29" order="1"/> <bond id="CPD-8611-bond29" atomRefs="CPD-8611-atom24 CPD-8611-atom27" order="1"/> <bond id="CPD-8611-bond30" atomRefs="CPD-8611-atom25 CPD-8611-atom30" order="1"/> <bond id="CPD-8611-bond31" atomRefs="CPD-8611-atom26 CPD-8611-atom31" order="1"/> <bond id="CPD-8611-bond32" atomRefs="CPD-8611-atom27 CPD-8611-atom31" order="1"/> <bond id="CPD-8611-bond33" atomRefs="CPD-8611-atom28 CPD-8611-atom29" order="1"/> <bond id="CPD-8611-bond34" atomRefs="CPD-8611-atom28 CPD-8611-atom30" order="1"/> </bondArray> <formula concise="H 50 O 2 C 29"/> <float title="molecularWeight" units="g/mol">430.713</float> <string title="smiles">CC(CCCC(C4(C3(C(C2(=C(C1(C(C(C(CC1)O)(CO)C)CC2)C)CC3))CC4)C))C)C</string> </molecule> </cml>
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| biopax3:structureFormat |
CML
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