Source:http://biocyc.org/biopax/biopax-level3ChemicalStructure169363
| Predicate | Object |
|---|---|
| rdf:type | |
| biopax3:structureData |
<cml> <molecule id="CPD-4568" title="4,4-dimethyl-14alpha-hydroxymethyl-5alpha-cholesta-8,24-dien-3beta-ol" formalCharge="0" dictRef="dictCPD-4568"> <atomArray> <atom id="CPD-4568-atom1" elementType="C" x2="8882.0" y2="-3417.0"/> <atom id="CPD-4568-atom2" elementType="C" x2="7820.0" y2="-2461.0"/> <atom id="CPD-4568-atom3" elementType="C" x2="4805.0" y2="-4742.0"/> <atom id="CPD-4568-atom4" elementType="C" x2="845.0" y2="0.0"/> <atom id="CPD-4568-atom5" elementType="C" x2="2012.0" y2="0.0"/> <atom id="CPD-4568-atom6" elementType="C" x2="2143.0" y2="-2645.0"/> <atom id="CPD-4568-atom7" elementType="C" x2="4404.0" y2="-3910.0"/> <atom id="CPD-4568-atom8" elementType="O" x2="5133.0" y2="-1059.0"/> <atom id="CPD-4568-atom9" elementType="O" x2="0.0" y2="-583.0"/> <atom id="CPD-4568-atom10" elementType="C" x2="7523.0" y2="-3859.0"/> <atom id="CPD-4568-atom11" elementType="C" x2="6716.0" y2="-3687.0"/> <atom id="CPD-4568-atom12" elementType="C" x2="4404.0" y2="-1444.0"/> <atom id="CPD-4568-atom13" elementType="C" x2="3572.0" y2="-996.0"/> <atom id="CPD-4568-atom14" elementType="C" x2="2889.0" y2="-3089.0"/> <atom id="CPD-4568-atom15" elementType="C" x2="6164.0" y2="-4300.0"/> <atom id="CPD-4568-atom16" elementType="C" x2="2858.0" y2="-583.0"/> <atom id="CPD-4568-atom17" elementType="C" x2="714.0" y2="-1821.0"/> <atom id="CPD-4568-atom18" elementType="C" x2="5587.0" y2="-2677.0"/> <atom id="CPD-4568-atom19" elementType="C" x2="3603.0" y2="-3502.0"/> <atom id="CPD-4568-atom20" elementType="C" x2="1428.0" y2="-2233.0"/> <atom id="CPD-4568-atom21" elementType="C" x2="5102.0" y2="-2010.0"/> <atom id="CPD-4568-atom22" elementType="C" x2="8075.0" y2="-3246.0"/> <atom id="CPD-4568-atom23" elementType="C" x2="2889.0" y2="-2264.0"/> <atom id="CPD-4568-atom24" elementType="C" x2="3603.0" y2="-1852.0"/> <atom id="CPD-4568-atom25" elementType="C" x2="5357.0" y2="-4129.0"/> <atom id="CPD-4568-atom26" elementType="C" x2="714.0" y2="-996.0"/> <atom id="CPD-4568-atom27" elementType="C" x2="5102.0" y2="-3344.0"/> <atom id="CPD-4568-atom28" elementType="C" x2="2143.0" y2="-996.0"/> <atom id="CPD-4568-atom29" elementType="C" x2="1428.0" y2="-583.0"/> <atom id="CPD-4568-atom30" elementType="C" x2="2143.0" y2="-1821.0"/> <atom id="CPD-4568-atom31" elementType="C" x2="4318.0" y2="-3089.0"/> <atom id="CPD-4568-atom32" elementType="C" x2="4318.0" y2="-2264.0"/> </atomArray> <bondArray> <bond id="CPD-4568-bond1" atomRefs="CPD-4568-atom31 CPD-4568-atom32" order="1"/> <bond id="CPD-4568-bond2" atomRefs="CPD-4568-atom28 CPD-4568-atom30" order="1"/> <bond id="CPD-4568-bond3" atomRefs="CPD-4568-atom28 CPD-4568-atom29" order="1"/> <bond id="CPD-4568-bond4" atomRefs="CPD-4568-atom27 CPD-4568-atom31" order="1"/> <bond id="CPD-4568-bond5" atomRefs="CPD-4568-atom26 CPD-4568-atom29" order="1"/> <bond id="CPD-4568-bond6" atomRefs="CPD-4568-atom25 CPD-4568-atom27" order="1"/> <bond id="CPD-4568-bond7" atomRefs="CPD-4568-atom24 CPD-4568-atom32" order="1"/> <bond id="CPD-4568-bond8" atomRefs="CPD-4568-atom23 CPD-4568-atom30" order="1"/> <bond id="CPD-4568-bond9" atomRefs="CPD-4568-atom23 CPD-4568-atom24" order="2"/> <bond id="CPD-4568-bond10" atomRefs="CPD-4568-atom21 CPD-4568-atom32" order="1"/> <bond id="CPD-4568-bond11" atomRefs="CPD-4568-atom20 CPD-4568-atom30" order="1"/> <bond id="CPD-4568-bond12" atomRefs="CPD-4568-atom19 CPD-4568-atom31" order="1"/> <bond id="CPD-4568-bond13" atomRefs="CPD-4568-atom18 CPD-4568-atom27" order="1"/> <bond id="CPD-4568-bond14" atomRefs="CPD-4568-atom18 CPD-4568-atom21" order="1"/> <bond id="CPD-4568-bond15" atomRefs="CPD-4568-atom17 CPD-4568-atom26" order="1"/> <bond id="CPD-4568-bond16" atomRefs="CPD-4568-atom17 CPD-4568-atom20" order="1"/> <bond id="CPD-4568-bond17" atomRefs="CPD-4568-atom16 CPD-4568-atom28" order="1"/> <bond id="CPD-4568-bond18" atomRefs="CPD-4568-atom15 CPD-4568-atom25" order="1"/> <bond id="CPD-4568-bond19" atomRefs="CPD-4568-atom14 CPD-4568-atom23" order="1"/> <bond id="CPD-4568-bond20" atomRefs="CPD-4568-atom14 CPD-4568-atom19" order="1"/> <bond id="CPD-4568-bond21" atomRefs="CPD-4568-atom13 CPD-4568-atom24" order="1"/> <bond id="CPD-4568-bond22" atomRefs="CPD-4568-atom13 CPD-4568-atom16" order="1"/> <bond id="CPD-4568-bond23" atomRefs="CPD-4568-atom32 CPD-4568-atom12" order="1"/> <bond id="CPD-4568-bond24" atomRefs="CPD-4568-atom11 CPD-4568-atom15" order="1"/> <bond id="CPD-4568-bond25" atomRefs="CPD-4568-atom10 CPD-4568-atom22" order="2"/> <bond id="CPD-4568-bond26" atomRefs="CPD-4568-atom10 CPD-4568-atom11" order="1"/> <bond id="CPD-4568-bond27" atomRefs="CPD-4568-atom26 CPD-4568-atom9" order="1"/> <bond id="CPD-4568-bond28" atomRefs="CPD-4568-atom8 CPD-4568-atom12" order="1"/> <bond id="CPD-4568-bond29" atomRefs="CPD-4568-atom31 CPD-4568-atom7" order="1"/> <bond id="CPD-4568-bond30" atomRefs="CPD-4568-atom30 CPD-4568-atom6" order="1"/> <bond id="CPD-4568-bond31" atomRefs="CPD-4568-atom29 CPD-4568-atom5" order="1"/> <bond id="CPD-4568-bond32" atomRefs="CPD-4568-atom29 CPD-4568-atom4" order="1"/> <bond id="CPD-4568-bond33" atomRefs="CPD-4568-atom3 CPD-4568-atom25" order="1"/> <bond id="CPD-4568-bond34" atomRefs="CPD-4568-atom2 CPD-4568-atom22" order="1"/> <bond id="CPD-4568-bond35" atomRefs="CPD-4568-atom1 CPD-4568-atom22" order="1"/> </bondArray> <formula concise="H 50 O 2 C 30"/> <float title="molecularWeight" units="g/mol">442.724</float> <string title="smiles">CC(C)=CCCC(C)C1(CCC2(CO)(C3(CCC4(C(C)(C)C(O)CCC(C)(C(CCC(C)12)=3)4))))</string> </molecule> </cml>
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| biopax3:structureFormat |
CML
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