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CHEBI:76330 - trans-2-octenedioyl-CoA(5−)

ChEBI IDCHEBI:76330
ChEBI Nametrans-2-octenedioyl-CoA(5−)
Stars
ASCII Nametrans-2-octenedioyl-CoA(5-)
DefinitionAn acyl-CoA oxoanion that is the pentaanion of trans-2-octenedioyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3.
Last Modified1 July 2014
Submitterlaimo
DownloadsMolfile
FormulaC29H41N7O19P3S
Net Charge-5
Average Mass916.666
Monoisotopic Mass916.14182
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/CCCCC(=O)[O-]
InChIInChI=1S/C29H46N7O19P3S/c1-29(2,24(42)27(43)32-10-9-18(37)31-11-12-59-20(40)8-6-4-3-5-7-19(38)39)14-52-58(49,50)55-57(47,48)51-13-17-23(54-56(44,45)46)22(41)28(53-17)36-16-35-21-25(30)33-15-34-26(21)36/h6,8,15-17,22-24,28,41-42H,3-5,7,9-14H2,1-2H3,(H,31,37)(H,32,43)(H,38,39)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-5/b8-6+/t17-,22-,23-,24+,28-/m1/s1
InChIKeyUUCJVAJRAMBJMP-WBKFOJBMSA-I
ChEBI Ontology
Outgoing Relation(s)
trans-2-octenedioyl-CoA(5−) (CHEBI:76330) is a acyl-CoA oxoanion (CHEBI:58946)
trans-2-octenedioyl-CoA(5−) (CHEBI:76330) is conjugate base of trans-2-octenedioyl-CoA (CHEBI:76423)
Incoming Relation(s)
trans-2-octenedioyl-CoA (CHEBI:76423) is conjugate acid of trans-2-octenedioyl-CoA(5−) (CHEBI:76330)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-7-carboxylatohept-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
Synonym  Source
trans-2-octenedioyl-coenzyme A(5−)SUBMITTER
UniProt Name  Source
(2E)-octenedioyl-CoAUniProt