CHEBI:62500 - methacrylyl-CoA(4−)

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ChEBI Name methacrylyl-CoA(4−)
ChEBI ID CHEBI:62500
ChEBI ASCII Name methacrylyl-CoA(4-)
Definition Tetraanion of methacrylyl-CoA arising from deprotonation of the phosphate and diphosphate functions; principal microspecies at pH 7.3.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Eugeni Belda
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/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-12,14,17-19,23,34-35H,1,5-10H2,2-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/t14-,17-,18-,19+,23-/m1/s1
InChIKey NPALUEYCDZWBOV-NDZSKPAWSA-J
SMILES CC(=C)C(=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 methacrylyl-CoA(4−) (CHEBI:62500) is a acyl-CoA oxoanion (CHEBI:58946)
methacrylyl-CoA(4−) (CHEBI:62500) is conjugate base of methacrylyl-CoA (CHEBI:27754)
Incoming methacrylyl-CoA (CHEBI:27754) is conjugate acid of methacrylyl-CoA(4−) (CHEBI:62500)
IUPAC Name
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylprop-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] diphosphate}
Synonyms Sources
2-methylprop-2-enoyl-CoA(4−) SUBMITTER
2-methylpropenoyl-CoA UniProt
Manual Xref Database
METHACRYLYL-COA MetaCyc
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Last Modified
14 January 2025