Source:http://biocyc.org/biopax/biopax-level3ChemicalStructure158711
| Predicate | Object |
|---|---|
| rdf:type | |
| biopax3:structureData |
<cml> <molecule id="CPD-4585" title="zaragozic acid C" formalCharge="-3" dictRef="dictCPD-4585"> <atomArray> <atom id="CPD-4585-atom1" elementType="O" x2="-237490.0" y2="-123130.0"/> <atom id="CPD-4585-atom2" elementType="O" x2="-166050.0" y2="630.0"/> <atom id="CPD-4585-atom3" elementType="C" x2="-166050.0" y2="-81880.0"/> <atom id="CPD-4585-atom4" elementType="C" x2="-287060.0" y2="-192490.0"/> <atom id="CPD-4585-atom5" elementType="C" x2="-305810.0" y2="-85000.0"/> <atom id="CPD-4585-atom6" elementType="C" x2="-308940.0" y2="630.0"/> <atom id="CPD-4585-atom7" elementType="C" x2="-237490.0" y2="38750.0"/> <atom id="CPD-4585-atom8" elementType="O" x2="-335630.0" y2="78690.0"/> <atom id="CPD-4585-atom9" elementType="C" x2="-94660.0" y2="-41660.0"/> <atom id="CPD-4585-atom10" elementType="C" x2="-19360.0" y2="-75370.0"/> <atom id="CPD-4585-atom11" elementType="C" x2="53220.0" y2="-36160.0"/> <atom id="CPD-4585-atom12" elementType="C" x2="123470.0" y2="-79410.0"/> <atom id="CPD-4585-atom13" elementType="C" x2="196050.0" y2="-40200.0"/> <atom id="CPD-4585-atom14" elementType="C" x2="198380.0" y2="42270.0"/> <atom id="CPD-4585-atom15" elementType="C" x2="266300.0" y2="-83450.0"/> <atom id="CPD-4585-atom16" elementType="C" x2="338890.0" y2="-44230.0"/> <atom id="CPD-4585-atom17" elementType="C" x2="410510.0" y2="-85180.0"/> <atom id="CPD-4585-atom18" elementType="C" x2="338530.0" y2="38270.0"/> <atom id="CPD-4585-atom19" elementType="C" x2="409800.0" y2="79820.0"/> <atom id="CPD-4585-atom20" elementType="C" x2="481430.0" y2="38880.0"/> <atom id="CPD-4585-atom21" elementType="C" x2="481780.0" y2="-43620.0"/> <atom id="CPD-4585-atom22" elementType="O" x2="124270.0" y2="-161880.0"/> <atom id="CPD-4585-atom23" elementType="C" x2="194510.0" y2="-205120.0"/> <atom id="CPD-4585-atom24" elementType="O" x2="192180.0" y2="-287590.0"/> <atom id="CPD-4585-atom25" elementType="O" x2="-136450.0" y2="-276230.0"/> <atom id="CPD-4585-atom26" elementType="C" x2="-419880.0" y2="28230.0"/> <atom id="CPD-4585-atom27" elementType="C" x2="-391440.0" y2="-119380.0"/> <atom id="CPD-4585-atom28" elementType="O" x2="-411820.0" y2="-184520.0" formalCharge="-1"/> <atom id="CPD-4585-atom29" elementType="O" x2="-442180.0" y2="-66800.0"/> <atom id="CPD-4585-atom30" elementType="O" x2="-481680.0" y2="-26420.0" formalCharge="-1"/> <atom id="CPD-4585-atom31" elementType="O" x2="-436290.0" y2="109080.0"/> <atom id="CPD-4585-atom32" elementType="C" x2="-150430.0" y2="86250.0"/> <atom id="CPD-4585-atom33" elementType="O" x2="-81340.0" y2="41910.0" formalCharge="-1"/> <atom id="CPD-4585-atom34" elementType="O" x2="-147610.0" y2="168700.0"/> <atom id="CPD-4585-atom35" elementType="C" x2="267100.0" y2="-165920.0"/> <atom id="CPD-4585-atom36" elementType="C" x2="-182190.0" y2="-192800.0"/> <atom id="CPD-4585-atom37" elementType="O" x2="-334660.0" y2="-283860.0"/> <atom id="CPD-4585-atom38" elementType="C" x2="-334100.0" y2="-375320.0"/> <atom id="CPD-4585-atom39" elementType="C" x2="-405290.0" y2="-417010.0"/> <atom id="CPD-4585-atom40" elementType="C" x2="-476990.0" y2="-376190.0"/> <atom id="CPD-4585-atom41" elementType="C" x2="-548170.0" y2="-417880.0"/> <atom id="CPD-4585-atom42" elementType="C" x2="-619870.0" y2="-377060.0"/> <atom id="CPD-4585-atom43" elementType="C" x2="-691070.0" y2="-418750.0"/> <atom id="CPD-4585-atom44" elementType="C" x2="-691070.0" y2="-501250.0"/> <atom id="CPD-4585-atom45" elementType="C" x2="-762640.0" y2="-377720.0"/> <atom id="CPD-4585-atom46" elementType="C" x2="-833960.0" y2="-419180.0"/> <atom id="CPD-4585-atom47" elementType="C" x2="-905520.0" y2="-378150.0"/> <atom id="CPD-4585-atom48" elementType="O" x2="-262400.0" y2="-416140.0"/> <atom id="CPD-4585-atom49" elementType="C" x2="-976840.0" y2="-419620.0"/> <atom id="CPD-4585-atom50" elementType="C" x2="-1048290.0" y2="-543360.0"/> <atom id="CPD-4585-atom51" elementType="C" x2="-1119740.0" y2="-502120.0"/> <atom id="CPD-4585-atom52" elementType="C" x2="-1119740.0" y2="-419620.0"/> <atom id="CPD-4585-atom53" elementType="C" x2="-1048290.0" y2="-378370.0"/> <atom id="CPD-4585-atom54" elementType="C" x2="-976840.0" y2="-502120.0"/> </atomArray> <bondArray> <bond id="CPD-4585-bond1" atomRefs="CPD-4585-atom52 CPD-4585-atom53" order="2"/> <bond id="CPD-4585-bond2" atomRefs="CPD-4585-atom51 CPD-4585-atom52" order="1"/> <bond id="CPD-4585-bond3" atomRefs="CPD-4585-atom54 CPD-4585-atom50" order="1"/> <bond id="CPD-4585-bond4" atomRefs="CPD-4585-atom50 CPD-4585-atom51" order="2"/> <bond id="CPD-4585-bond5" atomRefs="CPD-4585-atom49 CPD-4585-atom54" order="2"/> <bond id="CPD-4585-bond6" atomRefs="CPD-4585-atom53 CPD-4585-atom49" order="1"/> <bond id="CPD-4585-bond7" atomRefs="CPD-4585-atom47 CPD-4585-atom49" order="1"/> <bond id="CPD-4585-bond8" atomRefs="CPD-4585-atom46 CPD-4585-atom47" order="1"/> <bond id="CPD-4585-bond9" atomRefs="CPD-4585-atom45 CPD-4585-atom46" order="1"/> <bond id="CPD-4585-bond10" atomRefs="CPD-4585-atom43 CPD-4585-atom45" order="1"/> <bond id="CPD-4585-bond11" atomRefs="CPD-4585-atom43 CPD-4585-atom44" order="1"/> <bond id="CPD-4585-bond12" atomRefs="CPD-4585-atom42 CPD-4585-atom43" order="1"/> <bond id="CPD-4585-bond13" atomRefs="CPD-4585-atom41 CPD-4585-atom42" order="2"/> <bond id="CPD-4585-bond14" atomRefs="CPD-4585-atom40 CPD-4585-atom41" order="1"/> <bond id="CPD-4585-bond15" atomRefs="CPD-4585-atom39 CPD-4585-atom40" order="1"/> <bond id="CPD-4585-bond16" atomRefs="CPD-4585-atom38 CPD-4585-atom48" order="2"/> <bond id="CPD-4585-bond17" atomRefs="CPD-4585-atom38 CPD-4585-atom39" order="1"/> <bond id="CPD-4585-bond18" atomRefs="CPD-4585-atom37 CPD-4585-atom38" order="1"/> <bond id="CPD-4585-bond19" atomRefs="CPD-4585-atom23 CPD-4585-atom35" order="1"/> <bond id="CPD-4585-bond20" atomRefs="CPD-4585-atom32 CPD-4585-atom34" order="2"/> <bond id="CPD-4585-bond21" atomRefs="CPD-4585-atom32 CPD-4585-atom33" order="1"/> <bond id="CPD-4585-bond22" atomRefs="CPD-4585-atom27 CPD-4585-atom28" order="1"/> <bond id="CPD-4585-bond23" atomRefs="CPD-4585-atom27 CPD-4585-atom29" order="2"/> <bond id="CPD-4585-bond24" atomRefs="CPD-4585-atom26 CPD-4585-atom30" order="1"/> <bond id="CPD-4585-bond25" atomRefs="CPD-4585-atom26 CPD-4585-atom31" order="2"/> <bond id="CPD-4585-bond26" atomRefs="CPD-4585-atom4 CPD-4585-atom37" order="1"/> <bond id="CPD-4585-bond27" atomRefs="CPD-4585-atom36 CPD-4585-atom25" order="1"/> <bond id="CPD-4585-bond28" atomRefs="CPD-4585-atom23 CPD-4585-atom24" order="2"/> <bond id="CPD-4585-bond29" atomRefs="CPD-4585-atom22 CPD-4585-atom23" order="1"/> <bond id="CPD-4585-bond30" atomRefs="CPD-4585-atom20 CPD-4585-atom21" order="1"/> <bond id="CPD-4585-bond31" atomRefs="CPD-4585-atom19 CPD-4585-atom20" order="2"/> <bond id="CPD-4585-bond32" atomRefs="CPD-4585-atom18 CPD-4585-atom19" order="1"/> <bond id="CPD-4585-bond33" atomRefs="CPD-4585-atom21 CPD-4585-atom17" order="2"/> <bond id="CPD-4585-bond34" atomRefs="CPD-4585-atom16 CPD-4585-atom18" order="2"/> <bond id="CPD-4585-bond35" atomRefs="CPD-4585-atom17 CPD-4585-atom16" order="1"/> <bond id="CPD-4585-bond36" atomRefs="CPD-4585-atom15 CPD-4585-atom16" order="1"/> <bond id="CPD-4585-bond37" atomRefs="CPD-4585-atom13 CPD-4585-atom15" order="1"/> <bond id="CPD-4585-bond38" atomRefs="CPD-4585-atom13 CPD-4585-atom14" order="1"/> <bond id="CPD-4585-bond39" atomRefs="CPD-4585-atom12 CPD-4585-atom13" order="1"/> <bond id="CPD-4585-bond40" atomRefs="CPD-4585-atom12 CPD-4585-atom22" order="1"/> <bond id="CPD-4585-bond41" atomRefs="CPD-4585-atom11 CPD-4585-atom12" order="1"/> <bond id="CPD-4585-bond42" atomRefs="CPD-4585-atom10 CPD-4585-atom11" order="1"/> <bond id="CPD-4585-bond43" atomRefs="CPD-4585-atom9 CPD-4585-atom10" order="1"/> <bond id="CPD-4585-bond44" atomRefs="CPD-4585-atom4 CPD-4585-atom36" order="1"/> <bond id="CPD-4585-bond45" atomRefs="CPD-4585-atom7 CPD-4585-atom32" order="1"/> <bond id="CPD-4585-bond46" atomRefs="CPD-4585-atom6 CPD-4585-atom26" order="1"/> <bond id="CPD-4585-bond47" atomRefs="CPD-4585-atom6 CPD-4585-atom8" order="1"/> <bond id="CPD-4585-bond48" atomRefs="CPD-4585-atom5 CPD-4585-atom27" order="1"/> <bond id="CPD-4585-bond49" atomRefs="CPD-4585-atom5 CPD-4585-atom4" order="1"/> <bond id="CPD-4585-bond50" atomRefs="CPD-4585-atom3 CPD-4585-atom36" order="1"/> <bond id="CPD-4585-bond51" atomRefs="CPD-4585-atom3 CPD-4585-atom9" order="1"/> <bond id="CPD-4585-bond52" atomRefs="CPD-4585-atom2 CPD-4585-atom3" order="1"/> <bond id="CPD-4585-bond53" atomRefs="CPD-4585-atom7 CPD-4585-atom2" order="1"/> <bond id="CPD-4585-bond54" atomRefs="CPD-4585-atom6 CPD-4585-atom7" order="1"/> <bond id="CPD-4585-bond55" atomRefs="CPD-4585-atom5 CPD-4585-atom6" order="1"/> <bond id="CPD-4585-bond56" atomRefs="CPD-4585-atom1 CPD-4585-atom3" order="1"/> <bond id="CPD-4585-bond57" atomRefs="CPD-4585-atom1 CPD-4585-atom5" order="1"/> </bondArray> <formula concise="H 47 C 40 O 14"/> <float title="molecularWeight" units="g/mol">751.803</float> <string title="smiles">CC(C(CCCC12(OC(C(C(O1)C([O-])=O)(O)C(=O)[O-])(C(C2O)OC(CCC=CC(C)CCCC3(C=CC=CC=3))=O)C(=O)[O-]))OC(=O)C)CC4(C=CC=CC=4)</string> </molecule> </cml>
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| biopax3:structureFormat |
CML
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