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CHEBI:57325 - (E,E)-piperonyl-CoA(4−)

ChEBI IDCHEBI:57325
ChEBI Name(E,E)-piperonyl-CoA(4−)
Stars
ASCII Name(E,E)-piperonyl-CoA(4-)
DefinitionAn acyl-CoA(4−) species arising from deprotonation of the phosphate and diphosphate OH groups of (E,E)-piperonyl-CoA; major species at pH 7.3.
Last Modified13 November 2017
DownloadsMolfile
FormulaC33H40N7O19P3S
Net Charge-4
Average Mass963.702
Monoisotopic Mass963.13345
SMILESCC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C33H44N7O19P3S/c1-33(2,28(44)31(45)36-10-9-23(41)35-11-12-63-24(42)6-4-3-5-19-7-8-20-21(13-19)54-18-53-20)15-56-62(51,52)59-61(49,50)55-14-22-27(58-60(46,47)48)26(43)32(57-22)40-17-39-25-29(34)37-16-38-30(25)40/h3-8,13,16-17,22,26-28,32,43-44H,9-12,14-15,18H2,1-2H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-4/b5-3+,6-4+/t22-,26-,27-,28+,32-/m1/s1
InChIKeyGEVZCNXLEOONCV-TZKXQVKESA-J
ChEBI Ontology
Outgoing Relation(s)
(E,E)-piperonyl-CoA(4−) (CHEBI:57325) is a acyl-CoA(4−) (CHEBI:58342)
(E,E)-piperonyl-CoA(4−) (CHEBI:57325) is a benzodioxoles (CHEBI:38298)
(E,E)-piperonyl-CoA(4−) (CHEBI:57325) is conjugate base of (E,E)-piperonyl-CoA (CHEBI:15464)
Incoming Relation(s)
(E,E)-piperonyl-CoA (CHEBI:15464) is conjugate acid of (E,E)-piperonyl-CoA(4−) (CHEBI:57325)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,4E)-5-(2H-1,3-benzodioxol-5-yl)penta-2,4-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
UniProt Name  Source
(E,E)-piperoyl-CoAUniProt