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CHEBI:85209 - 12-hydroxyoctadecanoyl-CoA

ChEBI IDCHEBI:85209
ChEBI Name12-hydroxyoctadecanoyl-CoA
Stars
DefinitionA hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 12-hydroxyoctadecanoic acid.
Last Modified31 March 2015
SubmitterSteve
DownloadsMolfile
FormulaC39H70N7O18P3S
Net Charge0
Average Mass1050.009
Monoisotopic Mass1049.37109
SMILESCCCCCCC(O)CCCCCCCCCCC(=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/C39H70N7O18P3S/c1-4-5-6-13-16-27(47)17-14-11-9-7-8-10-12-15-18-30(49)68-22-21-41-29(48)19-20-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/t27?,28-,32-,33-,34+,38-/m1/s1
InChIKeyMPIAMAMOXFUBTE-FWBOWLIOSA-N
Species of MetaboliteComponentSourceComments
Arabidopsis thaliana (ncbitaxon:3702) - PubMed (21193570)
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
12-hydroxyoctadecanoyl-CoA (CHEBI:85209) has functional parent 12-hydroxyoctadecanoic acid (CHEBI:85208)
12-hydroxyoctadecanoyl-CoA (CHEBI:85209) has role plant metabolite (CHEBI:76924)
12-hydroxyoctadecanoyl-CoA (CHEBI:85209) is a hydroxy fatty acyl-CoA (CHEBI:61902)
12-hydroxyoctadecanoyl-CoA (CHEBI:85209) is a long-chain fatty acyl-CoA (CHEBI:33184)
12-hydroxyoctadecanoyl-CoA (CHEBI:85209) is conjugate acid of 12-hydroxyoctadecanoyl-CoA(4−) (CHEBI:84202)
Incoming Relation(s)
12-hydroxyoctadecanoyl-CoA(4−) (CHEBI:84202) is conjugate base of 12-hydroxyoctadecanoyl-CoA (CHEBI:85209)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(12-hydroxyoctadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms  Source
12-hydroxystearoyl-CoAChEBI
12-hydroxyoctadecanoyl-coenzyme AChEBI
12-hydroxystearoyl-coenzyme AChEBI
Citations