WCA

p-coumaroyl-CoA

Created:2015-07-31
Last modified:  2015-08-12

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Chemical Details

Formal Charge0
Atom Count101
Chiral Atom Count5
Bond Count104
Aromatic Bond Count16
2D diagram of WCA

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Chemical Component Summary

Namep-coumaroyl-CoA
Systematic Name (OpenEye OEToolkits)S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (E)-3-(4-hydroxyphenyl)prop-2-enethioate
FormulaC30 H42 N7 O18 P3 S
Molecular Weight913.677
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c12n(cnc1c(ncn2)N)C4OC(COP(OP(OCC(C(C(NCCC(NCCSC(\C=C\c3ccc(cc3)O)=O)=O)=O)O)(C)C)(O)=O)(=O)O)C(OP(O)(O)=O)C4O
SMILESCACTVS3.385CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)C=Cc4ccc(O)cc4
SMILESOpenEye OEToolkits1.9.2CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C=Cc4ccc(cc4)O)O
Canonical SMILESCACTVS3.385 CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/c4ccc(O)cc4
Canonical SMILESOpenEye OEToolkits1.9.2 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/c4ccc(cc4)O)O
InChIInChI1.03 InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/b8-5+/t19-,23-,24-,25+,29-/m1/s1
InChIKeyInChI1.03 DMZOKBALNZWDKI-MATMFAIHSA-N

Related Resource References

Resource NameReference
PubChem 6440013
ChEMBL CHEMBL250086
ChEBI CHEBI:15499, CHEBI:85531