Source:http://biocyc.org/biopax/biopax-level3ChemicalStructure172107
| Predicate | Object |
|---|---|
| rdf:type | |
| biopax3:structureData |
<cml> <molecule id="CPD-9977" title="10-hydroxygeranial" formalCharge="0" dictRef="dictCPD-9977"> <atomArray> <atom id="CPD-9977-atom1" elementType="C" x2="-2218.0" y2="-2074.0"/> <atom id="CPD-9977-atom2" elementType="C" x2="-2933.0" y2="-1662.0"/> <atom id="CPD-9977-atom3" elementType="C" x2="-2933.0" y2="-838.0"/> <atom id="CPD-9977-atom4" elementType="C" x2="-2218.0" y2="-425.0"/> <atom id="CPD-9977-atom5" elementType="C" x2="-1504.0" y2="-1662.0"/> <atom id="CPD-9977-atom6" elementType="C" x2="-2218.0" y2="-2900.0"/> <atom id="CPD-9977-atom7" elementType="C" x2="-790.0" y2="-2074.0"/> <atom id="CPD-9977-atom8" elementType="C" x2="-2218.0" y2="400.0"/> <atom id="CPD-9977-atom9" elementType="C" x2="-2933.0" y2="812.0"/> <atom id="CPD-9977-atom10" elementType="O" x2="-790.0" y2="-2900.0"/> <atom id="CPD-9977-atom11" elementType="C" x2="-1504.0" y2="812.0"/> <atom id="CPD-9977-atom12" elementType="O" x2="-1504.0" y2="1638.0"/> </atomArray> <bondArray> <bond id="CPD-9977-bond1" atomRefs="CPD-9977-atom11 CPD-9977-atom12" order="2"/> <bond id="CPD-9977-bond2" atomRefs="CPD-9977-atom8 CPD-9977-atom9" order="1"/> <bond id="CPD-9977-bond3" atomRefs="CPD-9977-atom8 CPD-9977-atom11" order="1"/> <bond id="CPD-9977-bond4" atomRefs="CPD-9977-atom4 CPD-9977-atom8" order="2"/> <bond id="CPD-9977-bond5" atomRefs="CPD-9977-atom7 CPD-9977-atom10" order="1"/> <bond id="CPD-9977-bond6" atomRefs="CPD-9977-atom5 CPD-9977-atom7" order="1"/> <bond id="CPD-9977-bond7" atomRefs="CPD-9977-atom1 CPD-9977-atom6" order="1"/> <bond id="CPD-9977-bond8" atomRefs="CPD-9977-atom3 CPD-9977-atom4" order="1"/> <bond id="CPD-9977-bond9" atomRefs="CPD-9977-atom2 CPD-9977-atom3" order="1"/> <bond id="CPD-9977-bond10" atomRefs="CPD-9977-atom1 CPD-9977-atom5" order="2"/> <bond id="CPD-9977-bond11" atomRefs="CPD-9977-atom1 CPD-9977-atom2" order="1"/> </bondArray> <formula concise="H 16 O 2 C 10"/> <float title="molecularWeight" units="g/mol">168.235</float> <string title="smiles">CC(CCC=C(C=O)C)=CCO</string> </molecule> </cml>
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| biopax3:structureFormat |
CML
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