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CHEBI:88166 - (S)-2-methylbutanoyl-CoA(4−)

ChEBI IDCHEBI:88166
ChEBI Name(S)-2-methylbutanoyl-CoA(4−)
Stars
ASCII Name(S)-2-methylbutanoyl-CoA(4-)
DefinitionA 2-methylbutanoyl-CoA(4−) obtained by deprotonation of phosphate and diphosphate functions of (S)-2-methylbutanoyl-CoA; major species at pH 7.3.
Last Modified6 June 2019
SubmitterAnneNiknejad
DownloadsMolfile
FormulaC26H40N7O17P3S
Net Charge-4
Average Mass847.627
Monoisotopic Mass847.14362
SMILESCC[C@H](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/C26H44N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h12-15,18-20,24,35-36H,5-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t14-,15+,18+,19+,20-,24+/m0/s1
InChIKeyLYNVNYDEQMMNMZ-JRQZLUQRSA-J
Roles Classification
Biological Role:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
(S)-2-methylbutanoyl-CoA(4−) (CHEBI:88166) is a 2-methylbutanoyl-CoA(4−) (CHEBI:57336)
(S)-2-methylbutanoyl-CoA(4−) (CHEBI:88166) is conjugate base of (S)-2-methylbutanoyl-CoA (CHEBI:90222)
Incoming Relation(s)
(S)-2-methylbutanoyl-CoA (CHEBI:90222) is conjugate acid of (S)-2-methylbutanoyl-CoA(4−) (CHEBI:88166)
Synonyms  Source
(S)-2-methylbutyryl-CoA(4−)ChEBI
(S)-2-methylbutyryl-coenzyme A(4−)ChEBI
(S)-2-methylbutanoyl-coenzyme A(4−)ChEBI
UniProt Name  Source
(2S)-2-methylbutanoyl-CoAUniProt
Citations