CHEBI:28264 - 3-oxooctanoyl-CoA

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ChEBI Name 3-oxooctanoyl-CoA ChEBI ID CHEBI:28264 Definition An oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-oxooctanoic acid. Stars This entity has been manually annotated by the ChEBI Team. Secondary ChEBI IDs CHEBI:1645, CHEBI:20175 Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C29H48N7O18P3S Net Charge 0 Average Mass 907.71508 Monoisotopic Mass 907.19894 InChI InChI=1S/C29H48N7O18P3S/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/h15-16,18,22-24,28,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t18-,22-,23-,24+,28-/m1/s1 InChIKey WPIVBCGRGVNDDT-CECATXLMSA-N SMILES CCCCCC(=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 3-oxooctanoyl-CoA (CHEBI:28264) has functional parent 3-oxooctanoic acid (CHEBI:44680) 3-oxooctanoyl-CoA (CHEBI:28264) has functional parent octanoyl-CoA (CHEBI:15533) 3-oxooctanoyl-CoA (CHEBI:28264) has role Escherichia coli metabolite (CHEBI:76971) 3-oxooctanoyl-CoA (CHEBI:28264) has role human metabolite (CHEBI:77746) 3-oxooctanoyl-CoA (CHEBI:28264) has role mouse metabolite (CHEBI:75771) 3-oxooctanoyl-CoA (CHEBI:28264) is a 3-oxo-fatty acyl-CoA (CHEBI:15489) 3-oxooctanoyl-CoA (CHEBI:28264) is conjugate acid of 3-oxooctanoyl-CoA(4−) (CHEBI:62619) Incoming 3-oxooctanoyl-CoA(4−) (CHEBI:62619) is conjugate base of 3-oxooctanoyl-CoA (CHEBI:28264) IUPAC Name 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxooctanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate} Synonyms Sources 3-ketooctanoyl-CoA ChEBI 3-ketooctanoyl-coenzyme A ChEBI 3-Oxooctanoyl-CoA KEGG COMPOUND 3-oxooctanoyl-coenzyme A ChEBI Manual Xrefs Databases C05267 KEGG COMPOUND HMDB0003941 HMDB View more database links Registry Number Type Source 11066711 Reaxys Registry Number Reaxys Citation Type Source 344310 PubMed citation Europe PMC Last Modified 27 January 2016

General Comment 2011-04-22 A substrate of the acetyl-CoA C-acyltransferase/oxoacyl-CoA thiolase A (EC 2.3.1.16, SCP2/3-oxoacyl-CoA thiolase) present in peroxisomes from normal liver.