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CHEBI:85075 - 3-methylundecanoyl-CoA

ChEBI IDCHEBI:85075
ChEBI Name3-methylundecanoyl-CoA
Stars
DefinitionA long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-methylundecanoic acid.
Last Modified7 June 2024
SubmitterSteve
DownloadsMolfile
FormulaC33H58N7O17P3S
Net Charge0
Average Mass949.848
Monoisotopic Mass949.28227
SMILESCCCCCCCCC(C)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/C33H58N7O17P3S/c1-5-6-7-8-9-10-11-21(2)16-24(42)61-15-14-35-23(41)12-13-36-31(45)28(44)33(3,4)18-54-60(51,52)57-59(49,50)53-17-22-27(56-58(46,47)48)26(43)32(55-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,43-44H,5-18H2,1-4H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/t21?,22-,26-,27-,28+,32-/m1/s1
InChIKeyCEPVHZBZPCWHJZ-XIRPNGCASA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
3-methylundecanoyl-CoA (CHEBI:85075) has functional parent 3-methylundecanoic acid (CHEBI:85059)
3-methylundecanoyl-CoA (CHEBI:85075) is a medium-chain fatty acyl-CoA (CHEBI:61907)
3-methylundecanoyl-CoA (CHEBI:85075) is a methyl-branched fatty acyl-CoA (CHEBI:25271)
3-methylundecanoyl-CoA (CHEBI:85075) is a saturated fatty acyl-CoA (CHEBI:231546)
3-methylundecanoyl-CoA (CHEBI:85075) is conjugate acid of 3-methylundecanoyl-CoA(4−) (CHEBI:84183)
Incoming Relation(s)
3-methylundecanoyl-CoA(4−) (CHEBI:84183) is conjugate base of 3-methylundecanoyl-CoA (CHEBI:85075)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(3-methylundecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}
Synonym  Source
3-methylundecanoyl-coenzyme AChEBI