Source:http://biocyc.org/biopax/biopax-level3ChemicalStructure166435
| Predicate | Object |
|---|---|
| rdf:type | |
| biopax3:structureData |
<cml> <molecule id="CPD-11876" title="3-methoxy-4-hydroxyphenylglycolaldehyde" formalCharge="0" dictRef="dictCPD-11876"> <atomArray> <atom id="CPD-11876-atom1" elementType="C" x2="0.0" y2="-2652.0"/> <atom id="CPD-11876-atom2" elementType="C" x2="-7145.0" y2="1473.0"/> <atom id="CPD-11876-atom3" elementType="C" x2="-7145.0" y2="9723.0"/> <atom id="CPD-11876-atom4" elementType="C" x2="0.0" y2="13848.0"/> <atom id="CPD-11876-atom5" elementType="C" x2="7145.0" y2="9723.0"/> <atom id="CPD-11876-atom6" elementType="C" x2="7145.0" y2="1473.0"/> <atom id="CPD-11876-atom7" elementType="O" x2="0.0" y2="22098.0"/> <atom id="CPD-11876-atom8" elementType="O" x2="-14289.0" y2="13848.0"/> <atom id="CPD-11876-atom9" elementType="C" x2="-21262.0" y2="9438.0"/> <atom id="CPD-11876-atom10" elementType="C" x2="0.0" y2="-10902.0"/> <atom id="CPD-11876-atom11" elementType="C" x2="7145.0" y2="-15027.0"/> <atom id="CPD-11876-atom12" elementType="O" x2="-7145.0" y2="-15027.0"/> <atom id="CPD-11876-atom13" elementType="O" x2="7145.0" y2="-23277.0"/> </atomArray> <bondArray> <bond id="CPD-11876-bond1" atomRefs="CPD-11876-atom1 CPD-11876-atom2" order="2"/> <bond id="CPD-11876-bond2" atomRefs="CPD-11876-atom2 CPD-11876-atom3" order="1"/> <bond id="CPD-11876-bond3" atomRefs="CPD-11876-atom3 CPD-11876-atom4" order="2"/> <bond id="CPD-11876-bond4" atomRefs="CPD-11876-atom4 CPD-11876-atom5" order="1"/> <bond id="CPD-11876-bond5" atomRefs="CPD-11876-atom5 CPD-11876-atom6" order="2"/> <bond id="CPD-11876-bond6" atomRefs="CPD-11876-atom1 CPD-11876-atom6" order="1"/> <bond id="CPD-11876-bond7" atomRefs="CPD-11876-atom4 CPD-11876-atom7" order="1"/> <bond id="CPD-11876-bond8" atomRefs="CPD-11876-atom3 CPD-11876-atom8" order="1"/> <bond id="CPD-11876-bond9" atomRefs="CPD-11876-atom8 CPD-11876-atom9" order="1"/> <bond id="CPD-11876-bond10" atomRefs="CPD-11876-atom1 CPD-11876-atom10" order="1"/> <bond id="CPD-11876-bond11" atomRefs="CPD-11876-atom10 CPD-11876-atom11" order="1"/> <bond id="CPD-11876-bond12" atomRefs="CPD-11876-atom10 CPD-11876-atom12" order="1"/> <bond id="CPD-11876-bond13" atomRefs="CPD-11876-atom11 CPD-11876-atom13" order="2"/> </bondArray> <formula concise="H 10 O 4 C 9"/> <float title="molecularWeight" units="g/mol">182.176</float> <string title="smiles">COC1(=C(O)C=CC(C(O)C=O)=C1)</string> </molecule> </cml>
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| biopax3:structureFormat |
CML
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