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
Download Molfile XML SDF
Formula C25H36N7O17P3S
Net Charge -4
Average Mass 831.57600
Monoisotopic Mass 831.110
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