CHEBI:58669 - but-2-enoyl-CoA(4−)

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ChEBI Name but-2-enoyl-CoA(4−)
ChEBI ID CHEBI:58669
ChEBI ASCII Name but-2-enoyl-CoA(4-)
Definition Tetraanion of but-2-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information No supplier information found for this compound.
Download Molfile XML SDF
Formula C25H36N7O17P3S
Net Charge -4
Average Mass 831.57600
Monoisotopic Mass 831.11232
InChI InChI=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
InChIKey KFWWCMJSYSSPSK-CITAKDKDSA-J
SMILES CC=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
ChEBI Ontology
Outgoing 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 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}
Synonym Source
but-2-enoyl-CoA UniProt
Last Modified
22 February 2011