Source:http://biocyc.org/biopax/biopax-level3ChemicalStructure170430
| Predicate | Object |
|---|---|
| rdf:type | |
| biopax3:structureData |
<cml> <molecule id="MORPHINE" title="morphine" formalCharge="1" dictRef="dictMORPHINE"> <atomArray> <atom id="MORPHINE-atom1" elementType="C" x2="4810.0" y2="-3011.0"/> <atom id="MORPHINE-atom2" elementType="C" x2="2858.0" y2="-2488.0"/> <atom id="MORPHINE-atom3" elementType="C" x2="2858.0" y2="-5788.0"/> <atom id="MORPHINE-atom4" elementType="C" x2="2144.0" y2="-6201.0"/> <atom id="MORPHINE-atom5" elementType="C" x2="3803.0" y2="-4298.0"/> <atom id="MORPHINE-atom6" elementType="C" x2="2727.0" y2="-4309.0"/> <atom id="MORPHINE-atom7" elementType="C" x2="3572.0" y2="-4551.0"/> <atom id="MORPHINE-atom8" elementType="O" x2="714.0" y2="-2076.0"/> <atom id="MORPHINE-atom9" elementType="O" x2="714.0" y2="-6201.0"/> <atom id="MORPHINE-atom10" elementType="C" x2="1429.0" y2="-2488.0"/> <atom id="MORPHINE-atom11" elementType="C" x2="2858.0" y2="-3313.0"/> <atom id="MORPHINE-atom12" elementType="C" x2="1429.0" y2="-4963.0"/> <atom id="MORPHINE-atom13" elementType="C" x2="2858.0" y2="-4963.0"/> <atom id="MORPHINE-atom14" elementType="C" x2="1429.0" y2="-5788.0"/> <atom id="MORPHINE-atom15" elementType="C" x2="2144.0" y2="-4551.0"/> <atom id="MORPHINE-atom16" elementType="N" x2="4398.0" y2="-3726.0" formalCharge="1"/> <atom id="MORPHINE-atom17" elementType="C" x2="2144.0" y2="-2076.0"/> <atom id="MORPHINE-atom18" elementType="C" x2="3572.0" y2="-3726.0"/> <atom id="MORPHINE-atom19" elementType="C" x2="2144.0" y2="-3726.0"/> <atom id="MORPHINE-atom20" elementType="O" x2="777.0" y2="-4269.0"/> <atom id="MORPHINE-atom21" elementType="C" x2="1429.0" y2="-3313.0"/> </atomArray> <bondArray> <bond id="MORPHINE-bond1" atomRefs="MORPHINE-atom20 MORPHINE-atom21" order="1"/> <bond id="MORPHINE-bond2" atomRefs="MORPHINE-atom1 MORPHINE-atom16" order="1"/> <bond id="MORPHINE-bond3" atomRefs="MORPHINE-atom20 MORPHINE-atom12" order="1"/> <bond id="MORPHINE-bond4" atomRefs="MORPHINE-atom2 MORPHINE-atom11" order="1"/> <bond id="MORPHINE-bond5" atomRefs="MORPHINE-atom2 MORPHINE-atom17" order="2"/> <bond id="MORPHINE-bond6" atomRefs="MORPHINE-atom21 MORPHINE-atom10" order="1"/> <bond id="MORPHINE-bond7" atomRefs="MORPHINE-atom21 MORPHINE-atom19" order="1"/> <bond id="MORPHINE-bond8" atomRefs="MORPHINE-atom4 MORPHINE-atom3" order="2"/> <bond id="MORPHINE-bond9" atomRefs="MORPHINE-atom3 MORPHINE-atom13" order="1"/> <bond id="MORPHINE-bond10" atomRefs="MORPHINE-atom14 MORPHINE-atom4" order="1"/> <bond id="MORPHINE-bond11" atomRefs="MORPHINE-atom5 MORPHINE-atom6" order="1"/> <bond id="MORPHINE-bond12" atomRefs="MORPHINE-atom16 MORPHINE-atom5" order="1"/> <bond id="MORPHINE-bond13" atomRefs="MORPHINE-atom19 MORPHINE-atom6" order="1"/> <bond id="MORPHINE-bond14" atomRefs="MORPHINE-atom7 MORPHINE-atom13" order="1"/> <bond id="MORPHINE-bond15" atomRefs="MORPHINE-atom7 MORPHINE-atom18" order="1"/> <bond id="MORPHINE-bond16" atomRefs="MORPHINE-atom8 MORPHINE-atom10" order="1"/> <bond id="MORPHINE-bond17" atomRefs="MORPHINE-atom9 MORPHINE-atom14" order="1"/> <bond id="MORPHINE-bond18" atomRefs="MORPHINE-atom10 MORPHINE-atom17" order="1"/> <bond id="MORPHINE-bond19" atomRefs="MORPHINE-atom18 MORPHINE-atom11" order="1"/> <bond id="MORPHINE-bond20" atomRefs="MORPHINE-atom11 MORPHINE-atom19" order="1"/> <bond id="MORPHINE-bond21" atomRefs="MORPHINE-atom12 MORPHINE-atom14" order="2"/> <bond id="MORPHINE-bond22" atomRefs="MORPHINE-atom15 MORPHINE-atom12" order="1"/> <bond id="MORPHINE-bond23" atomRefs="MORPHINE-atom13 MORPHINE-atom15" order="2"/> <bond id="MORPHINE-bond24" atomRefs="MORPHINE-atom15 MORPHINE-atom19" order="1"/> <bond id="MORPHINE-bond25" atomRefs="MORPHINE-atom16 MORPHINE-atom18" order="1"/> </bondArray> <formula concise="H 20 N 1 O 3 C 17"/> <float title="molecularWeight" units="g/mol">286.35</float> <string title="smiles">C[N+]5(C1(C4(C3(C2(=C(C1)C=CC(=C2OC3C(C=C4)O)O))(CC5))))</string> </molecule> </cml>
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| biopax3:structureFormat |
CML
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