Source:http://biocyc.org/biopax/biopax-level3ChemicalStructure173415
| Predicate | Object |
|---|---|
| rdf:type | |
| biopax3:structureData |
<cml> <molecule id="ANDROSTERONE" title="androsterone" formalCharge="0" dictRef="dictANDROSTERONE"> <atomArray> <atom id="ANDROSTERONE-atom1" elementType="C" x2="5355.0" y2="10151.0"/> <atom id="ANDROSTERONE-atom2" elementType="C" x2="-1790.0" y2="-10474.0"/> <atom id="ANDROSTERONE-atom3" elementType="C" x2="-1790.0" y2="14276.0"/> <atom id="ANDROSTERONE-atom4" elementType="C" x2="-8935.0" y2="10151.0"/> <atom id="ANDROSTERONE-atom5" elementType="C" x2="-16080.0" y2="-2224.0"/> <atom id="ANDROSTERONE-atom6" elementType="C" x2="5355.0" y2="-14599.0"/> <atom id="ANDROSTERONE-atom7" elementType="C" x2="-16080.0" y2="14276.0"/> <atom id="ANDROSTERONE-atom8" elementType="C" x2="-23224.0" y2="1901.0"/> <atom id="ANDROSTERONE-atom9" elementType="C" x2="-23224.0" y2="10151.0"/> <atom id="ANDROSTERONE-atom10" elementType="O" x2="-30369.0" y2="14276.0"/> <atom id="ANDROSTERONE-atom11" elementType="H" x2="-8935.0" y2="18401.0"/> <atom id="ANDROSTERONE-atom12" elementType="C" x2="20346.0" y2="325.0"/> <atom id="ANDROSTERONE-atom13" elementType="C" x2="25195.0" y2="-6349.0"/> <atom id="ANDROSTERONE-atom14" elementType="C" x2="20346.0" y2="-13024.0"/> <atom id="ANDROSTERONE-atom15" elementType="O" x2="22895.0" y2="-20870.0"/> <atom id="ANDROSTERONE-atom16" elementType="C" x2="-1790.0" y2="-2224.0"/> <atom id="ANDROSTERONE-atom17" elementType="H" x2="-1790.0" y2="6026.0"/> <atom id="ANDROSTERONE-atom18" elementType="C" x2="5355.0" y2="1901.0"/> <atom id="ANDROSTERONE-atom19" elementType="H" x2="5355.0" y2="-6349.0"/> <atom id="ANDROSTERONE-atom20" elementType="C" x2="-8935.0" y2="1901.0"/> <atom id="ANDROSTERONE-atom21" elementType="C" x2="-8935.0" y2="-6349.0"/> <atom id="ANDROSTERONE-atom22" elementType="C" x2="12499.0" y2="-10474.0"/> <atom id="ANDROSTERONE-atom23" elementType="C" x2="12499.0" y2="-18724.0"/> <atom id="ANDROSTERONE-atom24" elementType="C" x2="12499.0" y2="-2224.0"/> <atom id="ANDROSTERONE-atom25" elementType="H" x2="12499.0" y2="6026.0"/> </atomArray> <bondArray> <bond id="ANDROSTERONE-bond1" atomRefs="ANDROSTERONE-atom18 ANDROSTERONE-atom16" order="1"/> <bond id="ANDROSTERONE-bond2" atomRefs="ANDROSTERONE-atom24 ANDROSTERONE-atom18" order="1"/> <bond id="ANDROSTERONE-bond3" atomRefs="ANDROSTERONE-atom18 ANDROSTERONE-atom1" order="1"/> <bond id="ANDROSTERONE-bond4" atomRefs="ANDROSTERONE-atom16 ANDROSTERONE-atom20" order="1"/> <bond id="ANDROSTERONE-bond5" atomRefs="ANDROSTERONE-atom16 ANDROSTERONE-atom2" order="1"/> <bond id="ANDROSTERONE-bond6" atomRefs="ANDROSTERONE-atom1 ANDROSTERONE-atom3" order="1"/> <bond id="ANDROSTERONE-bond7" atomRefs="ANDROSTERONE-atom20 ANDROSTERONE-atom4" order="1"/> <bond id="ANDROSTERONE-bond8" atomRefs="ANDROSTERONE-atom20 ANDROSTERONE-atom5" order="1"/> <bond id="ANDROSTERONE-bond9" atomRefs="ANDROSTERONE-atom2 ANDROSTERONE-atom6" order="1"/> <bond id="ANDROSTERONE-bond10" atomRefs="ANDROSTERONE-atom4 ANDROSTERONE-atom7" order="1"/> <bond id="ANDROSTERONE-bond11" atomRefs="ANDROSTERONE-atom5 ANDROSTERONE-atom8" order="1"/> <bond id="ANDROSTERONE-bond12" atomRefs="ANDROSTERONE-atom7 ANDROSTERONE-atom9" order="1"/> <bond id="ANDROSTERONE-bond13" atomRefs="ANDROSTERONE-atom9 ANDROSTERONE-atom10" order="1"/> <bond id="ANDROSTERONE-bond14" atomRefs="ANDROSTERONE-atom22 ANDROSTERONE-atom6" order="1"/> <bond id="ANDROSTERONE-bond15" atomRefs="ANDROSTERONE-atom4 ANDROSTERONE-atom3" order="1"/> <bond id="ANDROSTERONE-bond16" atomRefs="ANDROSTERONE-atom8 ANDROSTERONE-atom9" order="1"/> <bond id="ANDROSTERONE-bond17" atomRefs="ANDROSTERONE-atom4 ANDROSTERONE-atom11" order="1"/> <bond id="ANDROSTERONE-bond18" atomRefs="ANDROSTERONE-atom22 ANDROSTERONE-atom14" order="1"/> <bond id="ANDROSTERONE-bond19" atomRefs="ANDROSTERONE-atom24 ANDROSTERONE-atom22" order="1"/> <bond id="ANDROSTERONE-bond20" atomRefs="ANDROSTERONE-atom24 ANDROSTERONE-atom12" order="1"/> <bond id="ANDROSTERONE-bond21" atomRefs="ANDROSTERONE-atom14 ANDROSTERONE-atom13" order="1"/> <bond id="ANDROSTERONE-bond22" atomRefs="ANDROSTERONE-atom12 ANDROSTERONE-atom13" order="1"/> <bond id="ANDROSTERONE-bond23" atomRefs="ANDROSTERONE-atom14 ANDROSTERONE-atom15" order="2"/> <bond id="ANDROSTERONE-bond24" atomRefs="ANDROSTERONE-atom16 ANDROSTERONE-atom17" order="1"/> <bond id="ANDROSTERONE-bond25" atomRefs="ANDROSTERONE-atom18 ANDROSTERONE-atom19" order="1"/> <bond id="ANDROSTERONE-bond26" atomRefs="ANDROSTERONE-atom20 ANDROSTERONE-atom21" order="1"/> <bond id="ANDROSTERONE-bond27" atomRefs="ANDROSTERONE-atom22 ANDROSTERONE-atom23" order="1"/> <bond id="ANDROSTERONE-bond28" atomRefs="ANDROSTERONE-atom24 ANDROSTERONE-atom25" order="1"/> </bondArray> <formula concise="H 30 O 2 C 19"/> <float title="molecularWeight" units="g/mol">290.445</float> <string title="smiles">CC24(CCC(O)C[CH](CC[CH]3([CH]1(CCC(=O)C(C)1CC[CH]23)))4)</string> </molecule> </cml>
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| biopax3:structureFormat |
CML
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