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CHEBI:52976 - (S)-3-hydroxyhexacosanoyl-CoA

ChEBI IDCHEBI:52976
ChEBI Name(S)-3-hydroxyhexacosanoyl-CoA
Stars
ASCII Name(S)-3-hydroxyhexacosanoyl-CoA
DefinitionA very long-chain hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxyhexacosanoic acid.
Secondary ChEBI IDsCHEBI:52369, CHEBI:52956
Last Modified21 January 2016
Submitterkieran, Steve
DownloadsMolfile
FormulaC47H86N7O18P3S
Net Charge0
Average Mass1162.225
Monoisotopic Mass1161.49629
SMILESCCCCCCCCCCCCCCCCCCCCCCC[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/C47H86N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-36,40-42,46,55,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/t35-,36+,40+,41+,42-,46+/m0/s1
InChIKeyGBMJOTOUUWGTIA-FUMULLQGSA-N
Species of MetaboliteComponentSourceComments
Saccharomyces cerevisiae (ncbitaxon:4932) - PubMed (24678285) Source: yeast.sf.net
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
Biological Role:
Saccharomyces cerevisiae metabolite  Any fungal metabolite produced during a metabolic reaction in Baker's yeast (Saccharomyces cerevisiae ).
ChEBI Ontology
Outgoing Relation(s)
(S)-3-hydroxyhexacosanoyl-CoA (CHEBI:52976) has functional parent (S)-3-hydroxyhexacosanoic acid (CHEBI:52423)
(S)-3-hydroxyhexacosanoyl-CoA (CHEBI:52976) has role Saccharomyces cerevisiae metabolite (CHEBI:75772)
(S)-3-hydroxyhexacosanoyl-CoA (CHEBI:52976) is a hydroxy fatty acyl-CoA (CHEBI:61902)
(S)-3-hydroxyhexacosanoyl-CoA (CHEBI:52976) is a very long-chain fatty acyl-CoA (CHEBI:61910)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxyhexacosanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms  Source
(S)-3-hydroxyhexacosanoyl-Coenzyme AChEBI
3-hydroxycerotyl-coenzyme AChEBI
β-hydroxycerotyl-coenzyme AChEBI
β-hydroxycerotyl-CoAChEBI
3-hydroxycerotyl-CoAChEBI