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CHEBI:87780 - (3S)-3-hydroxydocosanoyl-CoA

ChEBI IDCHEBI:87780
ChEBI Name(3S)-3-hydroxydocosanoyl-CoA
Stars
ASCII Name(3S)-3-hydroxydocosanoyl-CoA
DefinitionA 3-hydroxydocosanoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3S)-hydroxydocosanoic acid.
Last Modified4 July 2017
SubmitterSteve
DownloadsMolfile
FormulaC43H78N7O18P3S
Net Charge0
Average Mass1106.117
Monoisotopic Mass1105.43369
SMILESCCCCCCCCCCCCCCCCCCC[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/C43H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h29-32,36-38,42,51,54-55H,4-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/t31-,32+,36+,37+,38-,42+/m0/s1
InChIKeyVNJQSRVXTRJVAZ-HXFYSNAESA-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:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
Saccharomyces cerevisiae metabolite  Any fungal metabolite produced during a metabolic reaction in Baker's yeast (Saccharomyces cerevisiae ).
ChEBI Ontology
Outgoing Relation(s)
(3S)-3-hydroxydocosanoyl-CoA (CHEBI:87780) is a 3-hydroxydocosanoyl-CoA (CHEBI:52325)
(3S)-3-hydroxydocosanoyl-CoA (CHEBI:87780) is a long-chain (3S)-hydroxy fatty acyl-CoA (CHEBI:137639)
(3S)-3-hydroxydocosanoyl-CoA (CHEBI:87780) is conjugate acid of (3S)-3-hydroxydocosanoyl-CoA(4−) (CHEBI:87564)
Incoming Relation(s)
(3S)-3-hydroxydocosanoyl-CoA(4−) (CHEBI:87564) is conjugate base of (3S)-3-hydroxydocosanoyl-CoA (CHEBI:87780)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxydocosanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms  Source
(3S)-3-hydroxydocosanoyl-coenzyme AChEBI
(3S)-3-hydroxybehenoyl-CoAChEBI
(3S)-3-hydroxybehenoyl-coenzyme AChEBI