Source:http://biocyc.org/biopax/biopax-level3ChemicalStructure150616
| Predicate | Object |
|---|---|
| rdf:type | |
| biopax3:structureData |
<cml> <molecule id="CPD-11674" title="5-hydroxytryptophol sulfate" formalCharge="-1" dictRef="dictCPD-11674"> <atomArray> <atom id="CPD-11674-atom1" elementType="C" x2="-6777.0" y2="-2063.0"/> <atom id="CPD-11674-atom2" elementType="C" x2="-13921.0" y2="2062.0"/> <atom id="CPD-11674-atom3" elementType="C" x2="-13921.0" y2="10313.0"/> <atom id="CPD-11674-atom4" elementType="C" x2="-6777.0" y2="14438.0"/> <atom id="CPD-11674-atom5" elementType="C" x2="8214.0" y2="-487.0"/> <atom id="CPD-11674-atom6" elementType="C" x2="368.0" y2="2062.0"/> <atom id="CPD-11674-atom7" elementType="C" x2="368.0" y2="10313.0"/> <atom id="CPD-11674-atom8" elementType="N" x2="8214.0" y2="12861.0"/> <atom id="CPD-11674-atom9" elementType="C" x2="13063.0" y2="6187.0"/> <atom id="CPD-11674-atom10" elementType="O" x2="-21066.0" y2="-2063.0"/> <atom id="CPD-11674-atom11" elementType="C" x2="10763.0" y2="-8333.0"/> <atom id="CPD-11674-atom12" elementType="C" x2="18833.0" y2="-10049.0"/> <atom id="CPD-11674-atom13" elementType="O" x2="21383.0" y2="-17895.0"/> <atom id="CPD-11674-atom14" elementType="S" x2="-28211.0" y2="2062.0"/> <atom id="CPD-11674-atom15" elementType="O" x2="-35292.0" y2="6296.0" formalCharge="-1"/> <atom id="CPD-11674-atom16" elementType="O" x2="-24286.0" y2="9319.0"/> <atom id="CPD-11674-atom17" elementType="O" x2="-32146.0" y2="-5189.0"/> </atomArray> <bondArray> <bond id="CPD-11674-bond1" atomRefs="CPD-11674-atom1 CPD-11674-atom2" order="2"/> <bond id="CPD-11674-bond2" atomRefs="CPD-11674-atom2 CPD-11674-atom3" order="1"/> <bond id="CPD-11674-bond3" atomRefs="CPD-11674-atom3 CPD-11674-atom4" order="2"/> <bond id="CPD-11674-bond4" atomRefs="CPD-11674-atom4 CPD-11674-atom7" order="1"/> <bond id="CPD-11674-bond5" atomRefs="CPD-11674-atom1 CPD-11674-atom6" order="1"/> <bond id="CPD-11674-bond6" atomRefs="CPD-11674-atom5 CPD-11674-atom6" order="1"/> <bond id="CPD-11674-bond7" atomRefs="CPD-11674-atom7 CPD-11674-atom8" order="1"/> <bond id="CPD-11674-bond8" atomRefs="CPD-11674-atom8 CPD-11674-atom9" order="1"/> <bond id="CPD-11674-bond9" atomRefs="CPD-11674-atom5 CPD-11674-atom9" order="2"/> <bond id="CPD-11674-bond10" atomRefs="CPD-11674-atom6 CPD-11674-atom7" order="2"/> <bond id="CPD-11674-bond11" atomRefs="CPD-11674-atom2 CPD-11674-atom10" order="1"/> <bond id="CPD-11674-bond12" atomRefs="CPD-11674-atom5 CPD-11674-atom11" order="1"/> <bond id="CPD-11674-bond13" atomRefs="CPD-11674-atom11 CPD-11674-atom12" order="1"/> <bond id="CPD-11674-bond14" atomRefs="CPD-11674-atom12 CPD-11674-atom13" order="1"/> <bond id="CPD-11674-bond15" atomRefs="CPD-11674-atom10 CPD-11674-atom14" order="1"/> <bond id="CPD-11674-bond16" atomRefs="CPD-11674-atom14 CPD-11674-atom15" order="1"/> <bond id="CPD-11674-bond17" atomRefs="CPD-11674-atom14 CPD-11674-atom16" order="2"/> <bond id="CPD-11674-bond18" atomRefs="CPD-11674-atom14 CPD-11674-atom17" order="2"/> </bondArray> <formula concise="H 10 S 1 O 5 N 1 C 10"/> <float title="molecularWeight" units="g/mol">256.253</float> <string title="smiles">C(O)CC1(=CNC2(=C1C=C(OS(=O)(=O)[O-])C=C2))</string> </molecule> </cml>
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| biopax3:structureFormat |
CML
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