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CHEBI:86321 - 3-hydroxyoctanoyl-CoA

ChEBI IDCHEBI:86321
ChEBI Name3-hydroxyoctanoyl-CoA
Stars
DefinitionA 3-hydroxy-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxyoctanoic acid.
Last Modified3 July 2015
SubmitterSteve
DownloadsMolfile
FormulaC29H50N7O18P3S
Net Charge0
Average Mass909.739
Monoisotopic Mass909.21459
SMILESCCCCCC(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/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17?,18-,22-,23-,24+,28-/m1/s1
InChIKeyATVGTMKWKDUCMS-UGRYODIPSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
3-hydroxyoctanoyl-CoA (CHEBI:86321) has functional parent 3-hydroxyoctanoic acid (CHEBI:37098)
3-hydroxyoctanoyl-CoA (CHEBI:86321) is a 3-hydroxy fatty acyl-CoA (CHEBI:20060)
3-hydroxyoctanoyl-CoA (CHEBI:86321) is a medium-chain fatty acyl-CoA (CHEBI:61907)
3-hydroxyoctanoyl-CoA (CHEBI:86321) is conjugate acid of 3-hydroxyoctanoyl-CoA(4−) (CHEBI:86040)
Incoming Relation(s)
3-hydroxyoctanoyl-CoA(4−) (CHEBI:86040) is conjugate base of 3-hydroxyoctanoyl-CoA (CHEBI:86321)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxyoctanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms  Source
3-hydroxycapryloyl-CoAChEBI
3-hydroxyoctanoyl-coenzyme AChEBI
3-hydroxycapryloyl-coenzyme AChEBI
Registry NumbersSources
Reaxys:19104580Reaxys