Source:http://biocyc.org/biopax/biopax-level3ChemicalStructure147495
| Predicate | Object |
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| rdf:type | |
| biopax3:structureData |
<cml> <molecule id="MI-PENTAKISPHOSPHATE" title="D-myo-inositol (1,2,3,4,5)-pentakisphosphate" formalCharge="-10" dictRef="dictMI-PENTAKISPHOSPHATE"> <atomArray> <atom id="MI-PENTAKISPHOSPHATE-atom1" elementType="C" x2="12824.0" y2="3288.0"/> <atom id="MI-PENTAKISPHOSPHATE-atom2" elementType="C" x2="12110.0" y2="3701.0"/> <atom id="MI-PENTAKISPHOSPHATE-atom3" elementType="C" x2="12110.0" y2="4526.0"/> <atom id="MI-PENTAKISPHOSPHATE-atom4" elementType="C" x2="13539.0" y2="4526.0"/> <atom id="MI-PENTAKISPHOSPHATE-atom5" elementType="C" x2="12824.0" y2="4938.0"/> <atom id="MI-PENTAKISPHOSPHATE-atom6" elementType="C" x2="13539.0" y2="3701.0"/> <atom id="MI-PENTAKISPHOSPHATE-atom7" elementType="O" x2="14253.0" y2="3288.0"/> <atom id="MI-PENTAKISPHOSPHATE-atom8" elementType="O" x2="12824.0" y2="2464.0"/> <atom id="MI-PENTAKISPHOSPHATE-atom9" elementType="O" x2="11396.0" y2="3288.0"/> <atom id="MI-PENTAKISPHOSPHATE-atom10" elementType="O" x2="11396.0" y2="4938.0"/> <atom id="MI-PENTAKISPHOSPHATE-atom11" elementType="O" x2="12824.0" y2="5764.0"/> <atom id="MI-PENTAKISPHOSPHATE-atom12" elementType="O" x2="14253.0" y2="4938.0"/> <atom id="MI-PENTAKISPHOSPHATE-atom13" elementType="O" x2="13539.0" y2="1226.0"/> <atom id="MI-PENTAKISPHOSPHATE-atom14" elementType="O" x2="14364.0" y2="2051.0" formalCharge="-1"/> <atom id="MI-PENTAKISPHOSPHATE-atom15" elementType="P" x2="13539.0" y2="2051.0"/> <atom id="MI-PENTAKISPHOSPHATE-atom16" elementType="O" x2="13539.0" y2="2876.0" formalCharge="-1"/> <atom id="MI-PENTAKISPHOSPHATE-atom17" elementType="O" x2="10571.0" y2="2464.0"/> <atom id="MI-PENTAKISPHOSPHATE-atom18" elementType="O" x2="9746.0" y2="3288.0" formalCharge="-1"/> <atom id="MI-PENTAKISPHOSPHATE-atom19" elementType="P" x2="10571.0" y2="3288.0"/> <atom id="MI-PENTAKISPHOSPHATE-atom20" elementType="O" x2="10571.0" y2="4114.0" formalCharge="-1"/> <atom id="MI-PENTAKISPHOSPHATE-atom21" elementType="O" x2="11396.0" y2="6588.0" formalCharge="-1"/> <atom id="MI-PENTAKISPHOSPHATE-atom22" elementType="O" x2="12221.0" y2="5764.0"/> <atom id="MI-PENTAKISPHOSPHATE-atom23" elementType="P" x2="11396.0" y2="5764.0"/> <atom id="MI-PENTAKISPHOSPHATE-atom24" elementType="O" x2="10571.0" y2="5764.0" formalCharge="-1"/> <atom id="MI-PENTAKISPHOSPHATE-atom25" elementType="O" x2="13539.0" y2="7001.0"/> <atom id="MI-PENTAKISPHOSPHATE-atom26" elementType="O" x2="13539.0" y2="5351.0" formalCharge="-1"/> <atom id="MI-PENTAKISPHOSPHATE-atom27" elementType="P" x2="13539.0" y2="6176.0"/> <atom id="MI-PENTAKISPHOSPHATE-atom28" elementType="O" x2="14364.0" y2="6176.0" formalCharge="-1"/> <atom id="MI-PENTAKISPHOSPHATE-atom29" elementType="O" x2="15078.0" y2="4114.0"/> <atom id="MI-PENTAKISPHOSPHATE-atom30" elementType="O" x2="15078.0" y2="5764.0" formalCharge="-1"/> <atom id="MI-PENTAKISPHOSPHATE-atom31" elementType="P" x2="15078.0" y2="4938.0"/> <atom id="MI-PENTAKISPHOSPHATE-atom32" elementType="O" x2="15903.0" y2="4938.0" formalCharge="-1"/> </atomArray> <bondArray> <bond id="MI-PENTAKISPHOSPHATE-bond1" atomRefs="MI-PENTAKISPHOSPHATE-atom1 MI-PENTAKISPHOSPHATE-atom2" order="1"/> <bond id="MI-PENTAKISPHOSPHATE-bond2" atomRefs="MI-PENTAKISPHOSPHATE-atom1 MI-PENTAKISPHOSPHATE-atom6" order="1"/> <bond id="MI-PENTAKISPHOSPHATE-bond3" atomRefs="MI-PENTAKISPHOSPHATE-atom2 MI-PENTAKISPHOSPHATE-atom3" order="1"/> <bond id="MI-PENTAKISPHOSPHATE-bond4" atomRefs="MI-PENTAKISPHOSPHATE-atom3 MI-PENTAKISPHOSPHATE-atom5" order="1"/> <bond id="MI-PENTAKISPHOSPHATE-bond5" atomRefs="MI-PENTAKISPHOSPHATE-atom5 MI-PENTAKISPHOSPHATE-atom4" order="1"/> <bond id="MI-PENTAKISPHOSPHATE-bond6" atomRefs="MI-PENTAKISPHOSPHATE-atom4 MI-PENTAKISPHOSPHATE-atom6" order="1"/> <bond id="MI-PENTAKISPHOSPHATE-bond7" atomRefs="MI-PENTAKISPHOSPHATE-atom1 MI-PENTAKISPHOSPHATE-atom8" order="1"/> <bond id="MI-PENTAKISPHOSPHATE-bond8" atomRefs="MI-PENTAKISPHOSPHATE-atom2 MI-PENTAKISPHOSPHATE-atom9" order="1"/> <bond id="MI-PENTAKISPHOSPHATE-bond9" atomRefs="MI-PENTAKISPHOSPHATE-atom3 MI-PENTAKISPHOSPHATE-atom10" order="1"/> <bond id="MI-PENTAKISPHOSPHATE-bond10" atomRefs="MI-PENTAKISPHOSPHATE-atom4 MI-PENTAKISPHOSPHATE-atom12" order="1"/> <bond id="MI-PENTAKISPHOSPHATE-bond11" atomRefs="MI-PENTAKISPHOSPHATE-atom5 MI-PENTAKISPHOSPHATE-atom11" order="1"/> <bond id="MI-PENTAKISPHOSPHATE-bond12" atomRefs="MI-PENTAKISPHOSPHATE-atom6 MI-PENTAKISPHOSPHATE-atom7" order="1"/> <bond id="MI-PENTAKISPHOSPHATE-bond13" atomRefs="MI-PENTAKISPHOSPHATE-atom8 MI-PENTAKISPHOSPHATE-atom15" order="1"/> <bond id="MI-PENTAKISPHOSPHATE-bond14" atomRefs="MI-PENTAKISPHOSPHATE-atom9 MI-PENTAKISPHOSPHATE-atom19" order="1"/> <bond id="MI-PENTAKISPHOSPHATE-bond15" atomRefs="MI-PENTAKISPHOSPHATE-atom10 MI-PENTAKISPHOSPHATE-atom23" order="1"/> <bond id="MI-PENTAKISPHOSPHATE-bond16" atomRefs="MI-PENTAKISPHOSPHATE-atom11 MI-PENTAKISPHOSPHATE-atom27" order="1"/> <bond id="MI-PENTAKISPHOSPHATE-bond17" atomRefs="MI-PENTAKISPHOSPHATE-atom12 MI-PENTAKISPHOSPHATE-atom31" order="1"/> <bond id="MI-PENTAKISPHOSPHATE-bond18" atomRefs="MI-PENTAKISPHOSPHATE-atom15 MI-PENTAKISPHOSPHATE-atom13" order="2"/> <bond id="MI-PENTAKISPHOSPHATE-bond19" atomRefs="MI-PENTAKISPHOSPHATE-atom15 MI-PENTAKISPHOSPHATE-atom14" order="1"/> <bond id="MI-PENTAKISPHOSPHATE-bond20" atomRefs="MI-PENTAKISPHOSPHATE-atom15 MI-PENTAKISPHOSPHATE-atom16" order="1"/> <bond id="MI-PENTAKISPHOSPHATE-bond21" atomRefs="MI-PENTAKISPHOSPHATE-atom19 MI-PENTAKISPHOSPHATE-atom17" order="2"/> <bond id="MI-PENTAKISPHOSPHATE-bond22" atomRefs="MI-PENTAKISPHOSPHATE-atom19 MI-PENTAKISPHOSPHATE-atom18" order="1"/> <bond id="MI-PENTAKISPHOSPHATE-bond23" atomRefs="MI-PENTAKISPHOSPHATE-atom19 MI-PENTAKISPHOSPHATE-atom20" order="1"/> <bond id="MI-PENTAKISPHOSPHATE-bond24" atomRefs="MI-PENTAKISPHOSPHATE-atom23 MI-PENTAKISPHOSPHATE-atom21" order="1"/> <bond id="MI-PENTAKISPHOSPHATE-bond25" atomRefs="MI-PENTAKISPHOSPHATE-atom23 MI-PENTAKISPHOSPHATE-atom22" order="2"/> <bond id="MI-PENTAKISPHOSPHATE-bond26" atomRefs="MI-PENTAKISPHOSPHATE-atom23 MI-PENTAKISPHOSPHATE-atom24" order="1"/> <bond id="MI-PENTAKISPHOSPHATE-bond27" atomRefs="MI-PENTAKISPHOSPHATE-atom27 MI-PENTAKISPHOSPHATE-atom25" order="2"/> <bond id="MI-PENTAKISPHOSPHATE-bond28" atomRefs="MI-PENTAKISPHOSPHATE-atom27 MI-PENTAKISPHOSPHATE-atom26" order="1"/> <bond id="MI-PENTAKISPHOSPHATE-bond29" atomRefs="MI-PENTAKISPHOSPHATE-atom27 MI-PENTAKISPHOSPHATE-atom28" order="1"/> <bond id="MI-PENTAKISPHOSPHATE-bond30" atomRefs="MI-PENTAKISPHOSPHATE-atom31 MI-PENTAKISPHOSPHATE-atom29" order="2"/> <bond id="MI-PENTAKISPHOSPHATE-bond31" atomRefs="MI-PENTAKISPHOSPHATE-atom31 MI-PENTAKISPHOSPHATE-atom30" order="1"/> <bond id="MI-PENTAKISPHOSPHATE-bond32" atomRefs="MI-PENTAKISPHOSPHATE-atom31 MI-PENTAKISPHOSPHATE-atom32" order="1"/> </bondArray> <formula concise="H 7 P 5 O 21 C 6"/> <float title="molecularWeight" units="g/mol">569.977</float> <string title="smiles">C1(OP([O-])([O-])=O)(C(O)C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C(OP([O-])(=O)[O-])C(OP([O-])([O-])=O)1)</string> </molecule> </cml>
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| biopax3:structureFormat |
CML
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