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CHEBI:86040 - 3-hydroxyoctanoyl-CoA(4−)

ChEBI IDCHEBI:86040
ChEBI Name3-hydroxyoctanoyl-CoA(4−)
Stars
ASCII Name3-hydroxyoctanoyl-CoA(4-)
DefinitionA 3-hydroxy fatty acyl-CoA(4−) arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxyoctanoyl-CoA; major species at pH 7.3.
Last Modified9 December 2015
Submitterlaimo
DownloadsMolfile
FormulaC29H46N7O18P3S
Net Charge-4
Average Mass905.707
Monoisotopic Mass905.18548
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)/p-4/t17?,18-,22-,23-,24+,28-/m1/s1
InChIKeyATVGTMKWKDUCMS-UGRYODIPSA-J
ChEBI Ontology
Outgoing Relation(s)
3-hydroxyoctanoyl-CoA(4−) (CHEBI:86040) is a 3-hydroxy fatty acyl-CoA(4−) (CHEBI:65102)
3-hydroxyoctanoyl-CoA(4−) (CHEBI:86040) is a medium-chain fatty acyl-CoA(4−) (CHEBI:90546)
3-hydroxyoctanoyl-CoA(4−) (CHEBI:86040) is conjugate base of 3-hydroxyoctanoyl-CoA (CHEBI:86321)
Incoming Relation(s)
(R)-3-hydroxyoctanoyl-CoA(4−) (CHEBI:74279) is a 3-hydroxyoctanoyl-CoA(4−) (CHEBI:86040)
(S)-3-hydroxyoctanoyl-CoA(4−) (CHEBI:62617) is a 3-hydroxyoctanoyl-CoA(4−) (CHEBI:86040)
3-hydroxyoctanoyl-CoA (CHEBI:86321) is conjugate acid of 3-hydroxyoctanoyl-CoA(4−) (CHEBI:86040)
Synonyms  Source
3-hydroxyoctanoyl-coenzyme A(4−)ChEBI
3-hydroxycapryloyl-coenzyme A(4−)ChEBI
3-hydroxycapryloyl-CoA(4−)ChEBI
UniProt Name  Source
3-hydroxyoctanoyl-CoAUniProt