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CHEBI:62500 - methacrylyl-CoA(4−)

ChEBI IDCHEBI:62500
ChEBI Namemethacrylyl-CoA(4−)
Stars
ASCII Namemethacrylyl-CoA(4-)
DefinitionTetraanion of methacrylyl-CoA arising from deprotonation of the phosphate and diphosphate functions; principal microspecies at pH 7.3.
Last Modified14 January 2025
SubmitterEugeni Belda
DownloadsMolfile
FormulaC25H36N7O17P3S
Net Charge-4
Average Mass831.584
Monoisotopic Mass831.11232
SMILESC=C(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](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
InChIInChI=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
InChIKeyNPALUEYCDZWBOV-NDZSKPAWSA-J
ChEBI Ontology
Outgoing Relation(s)
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 Relation(s)
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}
Synonym  Source
2-methylprop-2-enoyl-CoA(4−)SUBMITTER
UniProt Name  Source
2-methylpropenoyl-CoAUniProt
Manual XrefsDatabases
METHACRYLYL-COAMetaCyc