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CHEBI:231675 - 3-oxoisohexanoyl-CoA(4-)

ChEBI IDCHEBI:231675
ChEBI Name3-oxoisohexanoyl-CoA(4-)
Stars
DefinitionA 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-oxoisohexanoyl-CoA; major species at pH 7.3.
SubmitterAnneNiknejad
DownloadsMolfile
FormulaC27H40N7O18P3S
Net Charge-4
Average Mass875.637
Monoisotopic Mass875.13853
SMILESCC(C)C(=O)CC(=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/c1-14(2)15(35)9-18(37)56-8-7-29-17(36)5-6-30-25(40)22(39)27(3,4)11-49-55(46,47)52-54(44,45)48-10-16-21(51-53(41,42)43)20(38)26(50-16)34-13-33-19-23(28)31-12-32-24(19)34/h12-14,16,20-22,26,38-39H,5-11H2,1-4H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-4/t16-,20-,21-,22+,26-/m1/s1
InChIKeyNVBSRDSMDMDKDD-HDRQGHTBSA-J
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - PubMed (37084480)
ChEBI Ontology
Outgoing Relation(s)
3-oxoisohexanoyl-CoA(4-) (CHEBI:231675) is a (ω−1)-methyl-3-oxo-fatty acyl-CoA(4−) (CHEBI:183086)
3-oxoisohexanoyl-CoA(4-) (CHEBI:231675) is a 3-oxo-fatty acyl-CoA(4−) (CHEBI:57347)
Synonym  Source
3-oxo-4-methylpentanoyl-CoASUBMITTER
Manual XrefsDatabases
HMDB0060130HMDB
Citations