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CHEBI:71453 - 3-oxoisoheptadecanoyl-CoA

ChEBI IDCHEBI:71453
ChEBI Name3-oxoisoheptadecanoyl-CoA
Stars
DefinitionA methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxoisoheptadecanoic acid.
Last Modified8 November 2021
SubmitterSteve
DownloadsMolfile
FormulaC38H66N7O18P3S
Net Charge0
Average Mass1033.966
Monoisotopic Mass1033.33979
SMILESCC(C)CCCCCCCCCCCC(=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/C38H66N7O18P3S/c1-25(2)14-12-10-8-6-5-7-9-11-13-15-26(46)20-29(48)67-19-18-40-28(47)16-17-41-36(51)33(50)38(3,4)22-60-66(57,58)63-65(55,56)59-21-27-32(62-64(52,53)54)31(49)37(61-27)45-24-44-30-34(39)42-23-43-35(30)45/h23-25,27,31-33,37,49-50H,5-22H2,1-4H3,(H,40,47)(H,41,51)(H,55,56)(H,57,58)(H2,39,42,43)(H2,52,53,54)/t27-,31-,32-,33+,37-/m1/s1
InChIKeyRNYKJLHCAKTRHT-DUPKZGIXSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
3-oxoisoheptadecanoyl-CoA (CHEBI:71453) is a 11,12-saturated fatty acyl-CoA (CHEBI:85348)
3-oxoisoheptadecanoyl-CoA (CHEBI:71453) is a long-chain 3-oxo-fatty acyl-CoA (CHEBI:137599)
3-oxoisoheptadecanoyl-CoA (CHEBI:71453) is a methyl-branched fatty acyl-CoA (CHEBI:25271)
3-oxoisoheptadecanoyl-CoA (CHEBI:71453) is conjugate acid of 3-oxoisoheptadecanoyl-CoA(4−) (CHEBI:71445)
Incoming Relation(s)
3-oxoisoheptadecanoyl-CoA(4−) (CHEBI:71445) is conjugate base of 3-oxoisoheptadecanoyl-CoA (CHEBI:71453)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(13-methyl-3-oxohexadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms  Source
15-methyl-3-oxopalmitoyl-coenzymeChEBI
3-oxoisoheptadecanoyl-coenzyme AChEBI
15-methyl-3-oxohexadecanoyl-coenzyme AChEBI
15-methyl-3-oxohexadecanoyl-CoAChEBI
15-methyl-3-oxopalmitoyl-CoAChEBI
Citations