Source:http://biocyc.org/biopax/biopax-level3ChemicalStructure164070
| Predicate | Object |
|---|---|
| rdf:type | |
| biopax3:structureData |
<cml> <molecule id="CPD-11877" title="metanephrine" formalCharge="0" dictRef="dictCPD-11877"> <atomArray> <atom id="CPD-11877-atom1" elementType="C" x2="-10018.0" y2="-4125.0"/> <atom id="CPD-11877-atom2" elementType="C" x2="-17163.0" y2="0.0"/> <atom id="CPD-11877-atom3" elementType="C" x2="-17163.0" y2="8250.0"/> <atom id="CPD-11877-atom4" elementType="C" x2="-10018.0" y2="12375.0"/> <atom id="CPD-11877-atom5" elementType="C" x2="-2873.0" y2="8250.0"/> <atom id="CPD-11877-atom6" elementType="C" x2="-2873.0" y2="0.0"/> <atom id="CPD-11877-atom7" elementType="O" x2="-10018.0" y2="20625.0"/> <atom id="CPD-11877-atom8" elementType="O" x2="-24307.0" y2="12375.0"/> <atom id="CPD-11877-atom9" elementType="C" x2="-31687.0" y2="8688.0"/> <atom id="CPD-11877-atom10" elementType="C" x2="-10018.0" y2="-12375.0"/> <atom id="CPD-11877-atom11" elementType="C" x2="-2873.0" y2="-16500.0"/> <atom id="CPD-11877-atom12" elementType="O" x2="-17163.0" y2="-16500.0"/> <atom id="CPD-11877-atom13" elementType="N" x2="-2873.0" y2="-24750.0"/> <atom id="CPD-11877-atom14" elementType="C" x2="4272.0" y2="-28875.0"/> </atomArray> <bondArray> <bond id="CPD-11877-bond1" atomRefs="CPD-11877-atom1 CPD-11877-atom2" order="2"/> <bond id="CPD-11877-bond2" atomRefs="CPD-11877-atom2 CPD-11877-atom3" order="1"/> <bond id="CPD-11877-bond3" atomRefs="CPD-11877-atom3 CPD-11877-atom4" order="2"/> <bond id="CPD-11877-bond4" atomRefs="CPD-11877-atom4 CPD-11877-atom5" order="1"/> <bond id="CPD-11877-bond5" atomRefs="CPD-11877-atom5 CPD-11877-atom6" order="2"/> <bond id="CPD-11877-bond6" atomRefs="CPD-11877-atom1 CPD-11877-atom6" order="1"/> <bond id="CPD-11877-bond7" atomRefs="CPD-11877-atom4 CPD-11877-atom7" order="1"/> <bond id="CPD-11877-bond8" atomRefs="CPD-11877-atom3 CPD-11877-atom8" order="1"/> <bond id="CPD-11877-bond9" atomRefs="CPD-11877-atom8 CPD-11877-atom9" order="1"/> <bond id="CPD-11877-bond10" atomRefs="CPD-11877-atom1 CPD-11877-atom10" order="1"/> <bond id="CPD-11877-bond11" atomRefs="CPD-11877-atom10 CPD-11877-atom11" order="1"/> <bond id="CPD-11877-bond12" atomRefs="CPD-11877-atom10 CPD-11877-atom12" order="1"/> <bond id="CPD-11877-bond13" atomRefs="CPD-11877-atom11 CPD-11877-atom13" order="1"/> <bond id="CPD-11877-bond14" atomRefs="CPD-11877-atom13 CPD-11877-atom14" order="1"/> </bondArray> <formula concise="H 15 N 1 O 3 C 10"/> <float title="molecularWeight" units="g/mol">197.233</float> <string title="smiles">COC1(=C(O)C=CC(C(O)CNC)=C1)</string> </molecule> </cml>
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| biopax3:structureFormat |
CML
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