EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:71436 - 3-oxoisooctadecanoyl-CoA

ChEBI IDCHEBI:71436
ChEBI Name3-oxoisooctadecanoyl-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-oxoisooctadecanoic acid.
Last Modified4 July 2017
SubmitterSteve
DownloadsMolfile
FormulaC39H68N7O18P3S
Net Charge0
Average Mass1047.993
Monoisotopic Mass1047.35544
SMILESCC(C)CCCCCCCCCCCCC(=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/C39H68N7O18P3S/c1-26(2)15-13-11-9-7-5-6-8-10-12-14-16-27(47)21-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(3,4)23-61-67(58,59)64-66(56,57)60-22-28-33(63-65(53,54)55)32(50)38(62-28)46-25-45-31-35(40)43-24-44-36(31)46/h24-26,28,32-34,38,50-51H,5-23H2,1-4H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/t28-,32-,33-,34+,38-/m1/s1
InChIKeyVWIBFNJZEONKKS-LFZQUHGESA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
3-oxoisooctadecanoyl-CoA (CHEBI:71436) is a 11,12-saturated fatty acyl-CoA (CHEBI:85348)
3-oxoisooctadecanoyl-CoA (CHEBI:71436) is a long-chain 3-oxo-fatty acyl-CoA (CHEBI:137599)
3-oxoisooctadecanoyl-CoA (CHEBI:71436) is a methyl-branched fatty acyl-CoA (CHEBI:25271)
3-oxoisooctadecanoyl-CoA (CHEBI:71436) is conjugate acid of 3-oxoisooctadecanoyl-CoA(4−) (CHEBI:71426)
Incoming Relation(s)
3-oxoisooctadecanoyl-CoA(4−) (CHEBI:71426) is conjugate base of 3-oxoisooctadecanoyl-CoA (CHEBI:71436)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(16-methyl-3-oxoheptadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms  Source
3-ketoisooctadecanoyl-CoAChEBI
3-oxoisooctadecanoyl-coenzyme AChEBI
3-ketoisooctadecanoyl-coenzyme AChEBI
3-oxoisostearoyl-coenzyme AChEBI
16-methyl-3-oxoheptadecanoyl-coenzyme AChEBI
16-methyl-3-oxoheptadecanoyl-CoAChEBI