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CHEBI:233750 - 3-methyladipic acid coa

Default Structure
ChEBI IDCHEBI:233750
ChEBI Name3-methyladipic acid coa
Stars
DefinitionA 3-methylacyl coenzyme A that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-methyladipic acid.
Last Modified7 July 2026
SubmitterJoanne
DownloadsMolfile
FormulaC28H41N7O19P3S
Net Charge-5
Average Mass904.655
Monoisotopic Mass904.14182
SMILESCC(CCC(=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-])CC(=O)[O-]
InChIInChI=1S/C28H46N7O19P3S/c1-15(10-18(37)38)4-5-19(39)58-9-8-30-17(36)6-7-31-26(42)23(41)28(2,3)12-51-57(48,49)54-56(46,47)50-11-16-22(53-55(43,44)45)21(40)27(52-16)35-14-34-20-24(29)32-13-33-25(20)35/h13-16,21-23,27,40-41H,4-12H2,1-3H3,(H,30,36)(H,31,42)(H,37,38)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-5/t15?,16-,21-,22-,23+,27-/m1/s1
InChIKeyLNMGOBAFOUFKFK-JXUSAFQPSA-I
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
Biological Roles:
human urinary metabolite  Any metabolite (endogenous or exogenous) found in human urine samples.
human blood serum metabolite  Any metabolite (endogenous or exogenous) found in human blood serum samples.
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
3-methyladipic acid coa (CHEBI:233750) has functional parent adipic acid (CHEBI:30832)
3-methyladipic acid coa (CHEBI:233750) has role human blood serum metabolite (CHEBI:85234)
3-methyladipic acid coa (CHEBI:233750) has role human metabolite (CHEBI:77746)
3-methyladipic acid coa (CHEBI:233750) has role human urinary metabolite (CHEBI:84087)
3-methyladipic acid coa (CHEBI:233750) is a acyl-CoA (CHEBI:17984)
IUPAC Name 
6-[(2-{3-[(2R)-3-[({[({[(2R,3S,4S,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-3-methyl-6-oxohexanoic acid
Citations