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CHEBI:57353 - trans-4-carboxybut-2-enoyl-CoA(5−)

ChEBI IDCHEBI:57353
ChEBI Nametrans-4-carboxybut-2-enoyl-CoA(5−)
Stars
ASCII Nametrans-4-carboxybut-2-enoyl-CoA(5-)
DefinitionPentaanion of trans-4-carboxybut-2-enoyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions.
Last Modified6 June 2019
DownloadsMolfile
FormulaC26H35N7O19P3S
Net Charge-5
Average Mass874.585
Monoisotopic Mass874.09487
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/CC(=O)[O-]
InChIInChI=1S/C26H40N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h3,5,12-14,19-21,25,38-39H,4,6-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/b5-3+/t14-,19-,20-,21+,25-/m1/s1
InChIKeyURTLOTISFJPPOU-DEGQQWIJSA-I
ChEBI Ontology
Outgoing Relation(s)
trans-4-carboxybut-2-enoyl-CoA(5−) (CHEBI:57353) is a acyl-CoA oxoanion (CHEBI:58946)
trans-4-carboxybut-2-enoyl-CoA(5−) (CHEBI:57353) is conjugate base of trans-4-carboxybut-2-enoyl-CoA (CHEBI:15497)
Incoming Relation(s)
(S)-3-hydroxyglutaryl-CoA(5−) (CHEBI:177916) has functional parent trans-4-carboxybut-2-enoyl-CoA(5−) (CHEBI:57353)
trans-4-carboxybut-2-enoyl-CoA (CHEBI:15497) is conjugate acid of trans-4-carboxybut-2-enoyl-CoA(5−) (CHEBI:57353)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-4-carboxylatobut-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
UniProt Name  Source
(2E)-glutaconyl-CoAUniProt