Source:http://biocyc.org/biopax/biopax-level3ChemicalStructure169263
| Predicate | Object |
|---|---|
| rdf:type | |
| biopax3:structureData |
<cml> <molecule id="CPD-4580" title="4alpha-formyl-5alpha-cholesta-8,24-dien-3beta-ol" formalCharge="0" dictRef="dictCPD-4580"> <atomArray> <atom id="CPD-4580-atom1" elementType="C" x2="8881.0" y2="-4061.0"/> <atom id="CPD-4580-atom2" elementType="C" x2="7819.0" y2="-3105.0"/> <atom id="CPD-4580-atom3" elementType="C" x2="4805.0" y2="-5386.0"/> <atom id="CPD-4580-atom4" elementType="C" x2="2143.0" y2="-3290.0"/> <atom id="CPD-4580-atom5" elementType="C" x2="4403.0" y2="-4554.0"/> <atom id="CPD-4580-atom6" elementType="O" x2="2174.0" y2="0.0"/> <atom id="CPD-4580-atom7" elementType="O" x2="0.0" y2="-1228.0"/> <atom id="CPD-4580-atom8" elementType="C" x2="1450.0" y2="-394.0"/> <atom id="CPD-4580-atom9" elementType="C" x2="7522.0" y2="-4503.0"/> <atom id="CPD-4580-atom10" elementType="C" x2="6715.0" y2="-4331.0"/> <atom id="CPD-4580-atom11" elementType="C" x2="3572.0" y2="-1640.0"/> <atom id="CPD-4580-atom12" elementType="C" x2="2889.0" y2="-3733.0"/> <atom id="CPD-4580-atom13" elementType="C" x2="6163.0" y2="-4944.0"/> <atom id="CPD-4580-atom14" elementType="C" x2="2857.0" y2="-1228.0"/> <atom id="CPD-4580-atom15" elementType="C" x2="714.0" y2="-2465.0"/> <atom id="CPD-4580-atom16" elementType="C" x2="5102.0" y2="-2654.0"/> <atom id="CPD-4580-atom17" elementType="C" x2="5586.0" y2="-3321.0"/> <atom id="CPD-4580-atom18" elementType="C" x2="3603.0" y2="-4146.0"/> <atom id="CPD-4580-atom19" elementType="C" x2="1428.0" y2="-2878.0"/> <atom id="CPD-4580-atom20" elementType="C" x2="8074.0" y2="-3890.0"/> <atom id="CPD-4580-atom21" elementType="C" x2="3603.0" y2="-2496.0"/> <atom id="CPD-4580-atom22" elementType="C" x2="2889.0" y2="-2909.0"/> <atom id="CPD-4580-atom23" elementType="C" x2="5357.0" y2="-4773.0"/> <atom id="CPD-4580-atom24" elementType="C" x2="714.0" y2="-1640.0"/> <atom id="CPD-4580-atom25" elementType="C" x2="1428.0" y2="-1228.0"/> <atom id="CPD-4580-atom26" elementType="C" x2="4317.0" y2="-2909.0"/> <atom id="CPD-4580-atom27" elementType="C" x2="5102.0" y2="-3988.0"/> <atom id="CPD-4580-atom28" elementType="C" x2="2143.0" y2="-1640.0"/> <atom id="CPD-4580-atom29" elementType="C" x2="2143.0" y2="-2465.0"/> <atom id="CPD-4580-atom30" elementType="C" x2="4317.0" y2="-3733.0"/> </atomArray> <bondArray> <bond id="CPD-4580-bond1" atomRefs="CPD-4580-atom28 CPD-4580-atom29" order="1"/> <bond id="CPD-4580-bond2" atomRefs="CPD-4580-atom27 CPD-4580-atom30" order="1"/> <bond id="CPD-4580-bond3" atomRefs="CPD-4580-atom26 CPD-4580-atom30" order="1"/> <bond id="CPD-4580-bond4" atomRefs="CPD-4580-atom25 CPD-4580-atom28" order="1"/> <bond id="CPD-4580-bond5" atomRefs="CPD-4580-atom24 CPD-4580-atom25" order="1"/> <bond id="CPD-4580-bond6" atomRefs="CPD-4580-atom23 CPD-4580-atom27" order="1"/> <bond id="CPD-4580-bond7" atomRefs="CPD-4580-atom22 CPD-4580-atom29" order="1"/> <bond id="CPD-4580-bond8" atomRefs="CPD-4580-atom21 CPD-4580-atom26" order="1"/> <bond id="CPD-4580-bond9" atomRefs="CPD-4580-atom21 CPD-4580-atom22" order="2"/> <bond id="CPD-4580-bond10" atomRefs="CPD-4580-atom19 CPD-4580-atom29" order="1"/> <bond id="CPD-4580-bond11" atomRefs="CPD-4580-atom18 CPD-4580-atom30" order="1"/> <bond id="CPD-4580-bond12" atomRefs="CPD-4580-atom17 CPD-4580-atom27" order="1"/> <bond id="CPD-4580-bond13" atomRefs="CPD-4580-atom16 CPD-4580-atom26" order="1"/> <bond id="CPD-4580-bond14" atomRefs="CPD-4580-atom16 CPD-4580-atom17" order="1"/> <bond id="CPD-4580-bond15" atomRefs="CPD-4580-atom15 CPD-4580-atom24" order="1"/> <bond id="CPD-4580-bond16" atomRefs="CPD-4580-atom15 CPD-4580-atom19" order="1"/> <bond id="CPD-4580-bond17" atomRefs="CPD-4580-atom14 CPD-4580-atom28" order="1"/> <bond id="CPD-4580-bond18" atomRefs="CPD-4580-atom13 CPD-4580-atom23" order="1"/> <bond id="CPD-4580-bond19" atomRefs="CPD-4580-atom12 CPD-4580-atom22" order="1"/> <bond id="CPD-4580-bond20" atomRefs="CPD-4580-atom12 CPD-4580-atom18" order="1"/> <bond id="CPD-4580-bond21" atomRefs="CPD-4580-atom11 CPD-4580-atom21" order="1"/> <bond id="CPD-4580-bond22" atomRefs="CPD-4580-atom11 CPD-4580-atom14" order="1"/> <bond id="CPD-4580-bond23" atomRefs="CPD-4580-atom10 CPD-4580-atom13" order="1"/> <bond id="CPD-4580-bond24" atomRefs="CPD-4580-atom9 CPD-4580-atom20" order="2"/> <bond id="CPD-4580-bond25" atomRefs="CPD-4580-atom9 CPD-4580-atom10" order="1"/> <bond id="CPD-4580-bond26" atomRefs="CPD-4580-atom25 CPD-4580-atom8" order="1"/> <bond id="CPD-4580-bond27" atomRefs="CPD-4580-atom24 CPD-4580-atom7" order="1"/> <bond id="CPD-4580-bond28" atomRefs="CPD-4580-atom6 CPD-4580-atom8" order="2"/> <bond id="CPD-4580-bond29" atomRefs="CPD-4580-atom30 CPD-4580-atom5" order="1"/> <bond id="CPD-4580-bond30" atomRefs="CPD-4580-atom29 CPD-4580-atom4" order="1"/> <bond id="CPD-4580-bond31" atomRefs="CPD-4580-atom3 CPD-4580-atom23" order="1"/> <bond id="CPD-4580-bond32" atomRefs="CPD-4580-atom2 CPD-4580-atom20" order="1"/> <bond id="CPD-4580-bond33" atomRefs="CPD-4580-atom1 CPD-4580-atom20" order="1"/> </bondArray> <formula concise="H 44 O 2 C 28"/> <float title="molecularWeight" units="g/mol">412.654</float> <string title="smiles">CC(C)=CCCC(C)C2(CCC1(C3(CCC4(C(C=O)C(O)CCC(C)(C(CCC(C)12)=3)4))))</string> </molecule> </cml>
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| biopax3:structureFormat |
CML
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