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CHEBI:85508 - (9Z,12Z)-18-hydroxyoctadecadienoyl-CoA

ChEBI IDCHEBI:85508
ChEBI Name(9Z,12Z)-18-hydroxyoctadecadienoyl-CoA
Stars
ASCII Name(9Z,12Z)-18-hydroxyoctadecadienoyl-CoA
DefinitionAn ω-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z)-18-hydroxyoctadecadienoic acid.
Last Modified21 April 2015
SubmitterSteve
DownloadsMolfile
FormulaC39H66N7O18P3S
Net Charge0
Average Mass1045.977
Monoisotopic Mass1045.33979
SMILESCC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCC/C=C\C/C=C\CCCCCO
InChIInChI=1S/C39H66N7O18P3S/c1-39(2,34(51)37(52)42-20-19-29(48)41-21-23-68-30(49)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22-47)25-61-67(58,59)64-66(56,57)60-24-28-33(63-65(53,54)55)32(50)38(62-28)46-27-45-31-35(40)43-26-44-36(31)46/h3-4,7,9,26-28,32-34,38,47,50-51H,5-6,8,10-25H2,1-2H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b4-3-,9-7-/t28-,32-,33-,34+,38-/m1/s1
InChIKeyHJEGYLSHIKPENR-DAXVLCLXSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
(9Z,12Z)-18-hydroxyoctadecadienoyl-CoA (CHEBI:85508) is a long-chain fatty acyl-CoA (CHEBI:33184)
(9Z,12Z)-18-hydroxyoctadecadienoyl-CoA (CHEBI:85508) is a unsaturated fatty acyl-CoA (CHEBI:51006)
(9Z,12Z)-18-hydroxyoctadecadienoyl-CoA (CHEBI:85508) is a ω-hydroxy fatty acyl-CoA (CHEBI:85212)
(9Z,12Z)-18-hydroxyoctadecadienoyl-CoA (CHEBI:85508) is conjugate acid of (9Z,12Z)-18-hydroxyoctadecadienoyl-CoA(4−) (CHEBI:84904)
Incoming Relation(s)
(9Z,12Z)-18-hydroxyoctadecadienoyl-CoA(4−) (CHEBI:84904) is conjugate base of (9Z,12Z)-18-hydroxyoctadecadienoyl-CoA (CHEBI:85508)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(9Z,12Z)-18-hydroxyoctadeca-9,12-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms  Source
(9Z,12Z)-18-hydroxyoctadeca-9,12-dienoyl-CoAChEBI
(9Z,12Z)-18-hydroxyoctadeca-9,12-dienoyl-coenzyme AChEBI
(9Z,12Z)-18-hydroxyoctadecadienoyl-coenzyme AChEBI
Manual XrefsDatabases
CPD-17371MetaCyc