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CHEBI:138941 - 2-hydroxyoctanoyl-CoA

ChEBI IDCHEBI:138941
ChEBI Name2-hydroxyoctanoyl-CoA
Stars
DefinitionA hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyoctanoic acid.
Last Modified7 November 2017
SubmitterSteve
DownloadsMolfile
FormulaC29H50N7O18P3S
Net Charge0
Average Mass909.739
Monoisotopic Mass909.21459
SMILESCCCCCCC(O)C(=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/c1-4-5-6-7-8-17(37)28(42)58-12-11-31-19(38)9-10-32-26(41)23(40)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-22(53-55(43,44)45)21(39)27(52-18)36-16-35-20-24(30)33-15-34-25(20)36/h15-18,21-23,27,37,39-40H,4-14H2,1-3H3,(H,31,38)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17?,18-,21-,22-,23+,27-/m1/s1
InChIKeyOVBGFRQBFVNBFL-PMDCUQHOSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
2-hydroxyoctanoyl-CoA (CHEBI:138941) has functional parent 2-hydroxyoctanoic acid (CHEBI:86543)
2-hydroxyoctanoyl-CoA (CHEBI:138941) is a hydroxy fatty acyl-CoA (CHEBI:61902)
2-hydroxyoctanoyl-CoA (CHEBI:138941) is a medium-chain fatty acyl-CoA (CHEBI:61907)
2-hydroxyoctanoyl-CoA (CHEBI:138941) is conjugate acid of 2-hydroxyoctanoyl-CoA(4−) (CHEBI:138290)
Incoming Relation(s)
2-hydroxyoctanoyl-CoA(4−) (CHEBI:138290) is conjugate base of 2-hydroxyoctanoyl-CoA (CHEBI:138941)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxyoctanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms  Source
2-hydroxycapryloyl-CoAChEBI
2-hydroxyoctanoyl-coenzyme AChEBI
2-hydroxycapryloyl-coenzyme AChEBI