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CHEBI:28264 - 3-oxooctanoyl-CoA
| Formula | C29H48N7O18P3S |
| Net Charge | 0 |
| Average Mass | 907.723 |
| Monoisotopic Mass | 907.19894 |
| 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](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O |
| 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 |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Escherichia coli (ncbitaxon:562) | - | PubMed (21988831) | |
| Homo sapiens (ncbitaxon:9606) | - | DOI (10.1038/nbt.2488) | |
| Mus musculus (ncbitaxon:10090) | - | PubMed (19425150) | Source: BioModels - MODEL1507180067 |
| Roles Classification |
|---|
| Chemical Role: | acyl donor Any donor that can transfer acyl groups between molecular entities. |
| Biological Roles: | Escherichia coli metabolite Any bacterial metabolite produced during a metabolic reaction in Escherichia coli. mouse metabolite Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus). human metabolite Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens). |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| 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 Relation(s) |
| 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 | Source |
|---|---|
| 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 |
| Registry Numbers | Sources |
|---|---|
| Reaxys:11066711 | Reaxys |
| Citations |
|---|