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CHEBI:58669 - but-2-enoyl-CoA(4−)

ChEBI IDCHEBI:58669
ChEBI Namebut-2-enoyl-CoA(4−)
Stars
ASCII Namebut-2-enoyl-CoA(4-)
DefinitionTetraanion of but-2-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions.
Last Modified22 February 2011
DownloadsMolfile
FormulaC25H36N7O17P3S
Net Charge-4
Average Mass831.584
Monoisotopic Mass831.11232
SMILESCC=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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-]
InChIInChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4-5,12-14,18-20,24,35-36H,6-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/t14-,18-,19-,20+,24-/m1/s1
InChIKeyKFWWCMJSYSSPSK-CITAKDKDSA-J
ChEBI Ontology
Outgoing Relation(s)
but-2-enoyl-CoA(4−) (CHEBI:58669) is a acyl-CoA(4−) (CHEBI:58342)
but-2-enoyl-CoA(4−) (CHEBI:58669) is conjugate base of but-2-enoyl-CoA (CHEBI:36926)
Incoming Relation(s)
but-2-enoyl-CoA (CHEBI:36926) is conjugate acid of but-2-enoyl-CoA(4−) (CHEBI:58669)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(but-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
UniProt Name  Source
but-2-enoyl-CoAUniProt