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CHEBI:52325 - 3-hydroxydocosanoyl-CoA

Default Structure
ChEBI IDCHEBI:52325
ChEBI Name3-hydroxydocosanoyl-CoA
Stars
DefinitionA 3-hydroxy fatty acyl-CoA in which the 3-hydroxy fatty acyl group is specified as 3-hydroxydocosanoyl.
Last Modified21 January 2016
Submitterkieran
DownloadsMolfile
FormulaC43H78N7O18P3S
Net Charge0
Average Mass1106.117
Monoisotopic Mass1105.43369
SMILESCCCCCCCCCCCCCCCCCCCC(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-/m1/s1
InChIKeyVNJQSRVXTRJVAZ-NGZXMKLGSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - DOI (10.1038/nbt.2488)
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 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)
3-hydroxydocosanoyl-CoA (CHEBI:52325) has functional parent 3-hydroxydocosanoic acid (CHEBI:52348)
3-hydroxydocosanoyl-CoA (CHEBI:52325) has role Saccharomyces cerevisiae metabolite (CHEBI:75772)
3-hydroxydocosanoyl-CoA (CHEBI:52325) has role human metabolite (CHEBI:77746)
3-hydroxydocosanoyl-CoA (CHEBI:52325) is a 3-hydroxy fatty acyl-CoA (CHEBI:20060)
3-hydroxydocosanoyl-CoA (CHEBI:52325) is a long-chain fatty acyl-CoA (CHEBI:33184)
3-hydroxydocosanoyl-CoA (CHEBI:52325) is conjugate acid of 3-hydroxydocosanoyl-CoA(4−) (CHEBI:71456)
Incoming Relation(s)
(3S)-3-hydroxydocosanoyl-CoA (CHEBI:87780) is a 3-hydroxydocosanoyl-CoA (CHEBI:52325)
3-hydroxydocosanoyl-CoA(4−) (CHEBI:71456) is conjugate base of 3-hydroxydocosanoyl-CoA (CHEBI:52325)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxydocosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms  Source
3-hydroxy-C22-CoAChEBI
3-hydroxydocosanoyl-coenzyme AChEBI