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CHEBI:747351 - (2S)-2-methyl-hexanoyl-CoA(4−)

Default Structure
ChEBI IDCHEBI:747351
ChEBI Name(2S)-2-methyl-hexanoyl-CoA(4−)
Stars
DefinitionA methyl-branched fatty acyl-CoA(4−) arising from deprotonation of the phosphate and diphosphate OH groups of (2S)-2-methyl-hexanoyl-CoA; major species at pH 7.3.
Last Modified12 February 2026
Submitternhn
DownloadsMolfile
FormulaC28H44N7O17P3S
Net Charge-4
Average Mass875.681
Monoisotopic Mass875.17492
SMILESCCCC[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/C28H48N7O17P3S/c1-5-6-7-16(2)27(40)56-11-10-30-18(36)8-9-31-25(39)22(38)28(3,4)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h14-17,20-22,26,37-38H,5-13H2,1-4H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-4/t16-,17+,20+,21+,22-,26+/m0/s1
InChIKeyQZBBWKARTWOCMU-IPWBBTITSA-J
ChEBI Ontology
Outgoing Relation(s)
(2S)-2-methyl-hexanoyl-CoA(4−) (CHEBI:747351) is a methyl-branched fatty acyl-CoA(4−) (CHEBI:183508)
UniProt Name  Source
(2S)-2-methyl-hexanoyl-CoAUniProt