CHEBI:28632 - (S)-3-hydroxyoctanoyl-CoA

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ChEBI Name (S)-3-hydroxyoctanoyl-CoA
ChEBI ID CHEBI:28632
ChEBI ASCII Name (S)-3-hydroxyoctanoyl-CoA
Definition A hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxyoctanoic acid.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:18781, CHEBI:420, CHEBI:395, CHEBI:18750, CHEBI:27800
Supplier Information ChemicalBook:CB2148546, eMolecules:534618, ZINC000000895265
Download Molfile XML SDF
Formula C29H50N7O18P3S
Net Charge 0
Average Mass 909.73096
Monoisotopic Mass 909.21459
InChI InChI=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+/m0/s1
InChIKey ATVGTMKWKDUCMS-OTOYJEMWSA-N
SMILES CCCCC[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]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Source: BioModels - MODEL1507180067 See: PubMed
Escherichia coli (NCBI:txid562) See: PubMed
Homo sapiens (NCBI:txid9606) See: DOI
Roles Classification
Chemical Role(s): acyl donor
Any donor that can transfer acyl groups between molecular entities.
(via acyl-CoA )
Biological Role(s): Escherichia coli metabolite
Any bacterial metabolite produced during a metabolic reaction in Escherichia coli.
human metabolite
Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
mouse metabolite
Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
View more via ChEBI Ontology
ChEBI Ontology
Outgoing (S)-3-hydroxyoctanoyl-CoA (CHEBI:28632) has functional parent (S)-3-hydroxyoctanoic acid (CHEBI:37100)
(S)-3-hydroxyoctanoyl-CoA (CHEBI:28632) has functional parent octanoyl-CoA (CHEBI:15533)
(S)-3-hydroxyoctanoyl-CoA (CHEBI:28632) has role Escherichia coli metabolite (CHEBI:76971)
(S)-3-hydroxyoctanoyl-CoA (CHEBI:28632) has role human metabolite (CHEBI:77746)
(S)-3-hydroxyoctanoyl-CoA (CHEBI:28632) has role mouse metabolite (CHEBI:75771)
(S)-3-hydroxyoctanoyl-CoA (CHEBI:28632) is a (S)-3-hydroxyacyl-CoA (CHEBI:15455)
(S)-3-hydroxyoctanoyl-CoA (CHEBI:28632) is a 3-hydroxy fatty acyl-CoA (CHEBI:20060)
(S)-3-hydroxyoctanoyl-CoA (CHEBI:28632) is conjugate acid of (S)-3-hydroxyoctanoyl-CoA(4−) (CHEBI:62617)
Incoming (S)-3-hydroxyoctanoyl-CoA(4−) (CHEBI:62617) is conjugate base of (S)-3-hydroxyoctanoyl-CoA (CHEBI:28632)
IUPAC Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxyoctanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms Sources
(S)-3-Hydroxycapryloyl-CoA KEGG COMPOUND
(S)-3-hydroxycapryloyl-coenzyme A ChEBI
(S)-3-Hydroxyoctanoyl-CoA KEGG COMPOUND
(S)-3-hydroxyoctanoyl-coenzyme A ChEBI
(S)-Hydroxyoctanoyl-CoA KEGG COMPOUND
Manual Xrefs Databases
C05266 KEGG COMPOUND
HMDB0003940 HMDB
LMFA07050015 LIPID MAPS
View more database links
Last Modified
27 January 2016