Source:http://biocyc.org/biopax/biopax-level3ChemicalStructure138759
| Predicate | Object |
|---|---|
| rdf:type | |
| biopax3:structureData |
<cml> <molecule id="CPD-7272" title="D-dopachrome" formalCharge="-1" dictRef="dictCPD-7272"> <atomArray> <atom id="CPD-7272-atom1" elementType="O" x2="46505.0" y2="-15394.0"/> <atom id="CPD-7272-atom2" elementType="O" x2="0.0" y2="0.0"/> <atom id="CPD-7272-atom3" elementType="O" x2="0.0" y2="-16500.0"/> <atom id="CPD-7272-atom4" elementType="O" x2="46505.0" y2="-1105.0" formalCharge="-1"/> <atom id="CPD-7272-atom5" elementType="C" x2="14290.0" y2="0.0"/> <atom id="CPD-7272-atom6" elementType="C" x2="29280.0" y2="-14924.0"/> <atom id="CPD-7272-atom7" elementType="C" x2="14290.0" y2="-16500.0"/> <atom id="CPD-7272-atom8" elementType="N" x2="29280.0" y2="-1576.0"/> <atom id="CPD-7272-atom9" elementType="C" x2="42380.0" y2="-8250.0"/> <atom id="CPD-7272-atom10" elementType="C" x2="7144.0" y2="-4125.0"/> <atom id="CPD-7272-atom11" elementType="C" x2="7144.0" y2="-12375.0"/> <atom id="CPD-7272-atom12" elementType="C" x2="21434.0" y2="-12375.0"/> <atom id="CPD-7272-atom13" elementType="C" x2="21434.0" y2="-4125.0"/> <atom id="CPD-7272-atom14" elementType="C" x2="34130.0" y2="-8250.0"/> </atomArray> <bondArray> <bond id="CPD-7272-bond1" atomRefs="CPD-7272-atom1 CPD-7272-atom9" order="2"/> <bond id="CPD-7272-bond2" atomRefs="CPD-7272-atom2 CPD-7272-atom10" order="2"/> <bond id="CPD-7272-bond3" atomRefs="CPD-7272-atom3 CPD-7272-atom11" order="2"/> <bond id="CPD-7272-bond4" atomRefs="CPD-7272-atom4 CPD-7272-atom9" order="1"/> <bond id="CPD-7272-bond5" atomRefs="CPD-7272-atom5 CPD-7272-atom10" order="1"/> <bond id="CPD-7272-bond6" atomRefs="CPD-7272-atom5 CPD-7272-atom13" order="2"/> <bond id="CPD-7272-bond7" atomRefs="CPD-7272-atom6 CPD-7272-atom12" order="2"/> <bond id="CPD-7272-bond8" atomRefs="CPD-7272-atom6 CPD-7272-atom14" order="1"/> <bond id="CPD-7272-bond9" atomRefs="CPD-7272-atom7 CPD-7272-atom11" order="1"/> <bond id="CPD-7272-bond10" atomRefs="CPD-7272-atom7 CPD-7272-atom12" order="1"/> <bond id="CPD-7272-bond11" atomRefs="CPD-7272-atom8 CPD-7272-atom13" order="1"/> <bond id="CPD-7272-bond12" atomRefs="CPD-7272-atom8 CPD-7272-atom14" order="1"/> <bond id="CPD-7272-bond13" atomRefs="CPD-7272-atom9 CPD-7272-atom14" order="1"/> <bond id="CPD-7272-bond14" atomRefs="CPD-7272-atom10 CPD-7272-atom11" order="1"/> <bond id="CPD-7272-bond15" atomRefs="CPD-7272-atom12 CPD-7272-atom13" order="1"/> </bondArray> <formula concise="H 6 N 1 C 9 O 4"/> <float title="molecularWeight" units="g/mol">192.151</float> <string title="smiles">C1(=C2(C(CC(C1=O)=O)=CC(C([O-])=O)N2))</string> </molecule> </cml>
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| biopax3:structureFormat |
CML
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