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CHEBI:235349 - 2-methyl-3-oxovaleryl-CoA(4-)

ChEBI IDCHEBI:235349
ChEBI Name2-methyl-3-oxovaleryl-CoA(4-)
Stars
DefinitionA 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 2-methyl-3-oxovaleryl-CoA.
SubmitterAnneNiknejad
DownloadsMolfile
FormulaC27H40N7O18P3S
Net Charge-4
Average Mass875.637
Monoisotopic Mass875.13853
SMILESCCC(=O)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/C27H44N7O18P3S/c1-5-15(35)14(2)26(40)56-9-8-29-17(36)6-7-30-24(39)21(38)27(3,4)11-49-55(46,47)52-54(44,45)48-10-16-20(51-53(41,42)43)19(37)25(50-16)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,16,19-21,25,37-38H,5-11H2,1-4H3,(H,29,36)(H,30,39)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-4/t14?,16-,19-,20-,21+,25-/m1/s1
InChIKeyKQGBVZCGKIYZSZ-NEWRBZIISA-J
ChEBI Ontology
Outgoing Relation(s)
2-methyl-3-oxovaleryl-CoA(4-) (CHEBI:235349) is a long-chain fatty acyl-CoA(4−) (CHEBI:83139)
2-methyl-3-oxovaleryl-CoA(4-) (CHEBI:235349) is a methyl-branched fatty acyl-CoA(4−) (CHEBI:183508)
Synonym  Source
2-methyl-3-oxopentanoyl-CoA(4-)SUBMITTER