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CHEBI:15491 - 3-oxopalmitoyl-CoA
| Formula | C37H64N7O18P3S |
| Net Charge | 0 |
| Average Mass | 1019.939 |
| Monoisotopic Mass | 1019.32414 |
| SMILES | CCCCCCCCCCCCCC(=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/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-24,26,30-32,36,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/t26-,30-,31-,32+,36-/m1/s1 |
| InChIKey | NQMPLXPCRJOSHL-BBECNAHFSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Escherichia coli (ncbitaxon:562) | - | PubMed (21988831) | |
| 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). |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| 3-oxopalmitoyl-CoA (CHEBI:15491) has functional parent 3-oxopalmitic acid (CHEBI:37251) |
| 3-oxopalmitoyl-CoA (CHEBI:15491) has functional parent palmitoyl-CoA (CHEBI:15525) |
| 3-oxopalmitoyl-CoA (CHEBI:15491) has role Escherichia coli metabolite (CHEBI:76971) |
| 3-oxopalmitoyl-CoA (CHEBI:15491) has role mouse metabolite (CHEBI:75771) |
| 3-oxopalmitoyl-CoA (CHEBI:15491) is a long-chain 3-oxo-fatty acyl-CoA (CHEBI:137599) |
| 3-oxopalmitoyl-CoA (CHEBI:15491) is conjugate acid of 3-oxopalmitoyl-CoA(4−) (CHEBI:57349) |
| Incoming Relation(s) |
| 3-oxopalmitoyl-CoA(4−) (CHEBI:57349) is conjugate base of 3-oxopalmitoyl-CoA (CHEBI:15491) |
| IUPAC Name |
|---|
| 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxohexadecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate} |
| Synonyms | Source |
|---|---|
| 3-Oxopalmitoyl-CoA | KEGG COMPOUND |
| 3-Oxohexadecanoyl-CoA | KEGG COMPOUND |
| 3-Ketopalmitoyl-CoA | KEGG COMPOUND |
| Manual Xrefs | Databases |
|---|---|
| C05259 | KEGG COMPOUND |