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CHEBI:87775 - (3S)-3-hydroxyicosanoyl-CoA

ChEBI IDCHEBI:87775
ChEBI Name(3S)-3-hydroxyicosanoyl-CoA
Stars
ASCII Name(3S)-3-hydroxyicosanoyl-CoA
DefinitionA 3-hydroxyicosanoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3S)-hydroxyicosanoic acid.
Last Modified4 July 2017
SubmitterSteve
DownloadsMolfile
FormulaC41H74N7O18P3S
Net Charge0
Average Mass1078.063
Monoisotopic Mass1077.40239
SMILESCCCCCCCCCCCCCCCCC[C@H](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/C41H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h27-30,34-36,40,49,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/t29-,30+,34+,35+,36-,40+/m0/s1
InChIKeyKNSVYMFEJLUJST-JKRKJKJSSA-N
Roles Classification
Chemical Roles:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
acyl donor  Any donor that can transfer acyl groups between molecular entities.
Biological Roles:
Saccharomyces cerevisiae metabolite  Any fungal metabolite produced during a metabolic reaction in Baker's yeast (Saccharomyces cerevisiae ).
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
(3S)-3-hydroxyicosanoyl-CoA (CHEBI:87775) is a 3-hydroxyicosanoyl-CoA (CHEBI:52324)
(3S)-3-hydroxyicosanoyl-CoA (CHEBI:87775) is a long-chain (3S)-hydroxy fatty acyl-CoA (CHEBI:137639)
(3S)-3-hydroxyicosanoyl-CoA (CHEBI:87775) is conjugate acid of (3S)-3-hydroxyicosanoyl-CoA(4−) (CHEBI:87562)
Incoming Relation(s)
(3S)-3-hydroxyicosanoyl-CoA(4−) (CHEBI:87562) is conjugate base of (3S)-3-hydroxyicosanoyl-CoA (CHEBI:87775)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxyicosanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms  Source
(3S)-3-hydroxyicosanoyl-coenzyme AChEBI
(3S)-3-hydroxyeicosanoyl-CoAChEBI
(3S)-3-hydroxyeicosanoyl-coenzyme AChEBI