EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:52977 - 3-oxohexacosanoyl-CoA
| Formula | C47H84N7O18P3S |
| Net Charge | 0 |
| Average Mass | 1160.209 |
| Monoisotopic Mass | 1159.48064 |
| SMILES | CCCCCCCCCCCCCCCCCCCCCCCC(=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/C47H84N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-34,36,40-42,46,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/t36-,40-,41-,42+,46-/m1/s1 |
| InChIKey | VOMUIFOBQMYJPJ-CPIGOPAHSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Homo sapiens (ncbitaxon:9606) | - | DOI (10.1038/nbt.2488) | |
| Saccharomyces cerevisiae (ncbitaxon:4932) | - | PubMed (24678285) | Source: yeast.sf.net |
| Roles Classification |
|---|
| Chemical Role: | acyl donor Any donor that can transfer acyl groups between molecular entities. |
| Biological Roles: | human metabolite Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens). Saccharomyces cerevisiae metabolite Any fungal metabolite produced during a metabolic reaction in Baker's yeast (Saccharomyces cerevisiae ). |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| 3-oxohexacosanoyl-CoA (CHEBI:52977) has functional parent 3-oxohexacosanoic acid (CHEBI:52421) |
| 3-oxohexacosanoyl-CoA (CHEBI:52977) has functional parent hexacosanoyl-CoA (CHEBI:52966) |
| 3-oxohexacosanoyl-CoA (CHEBI:52977) has role Saccharomyces cerevisiae metabolite (CHEBI:75772) |
| 3-oxohexacosanoyl-CoA (CHEBI:52977) has role human metabolite (CHEBI:77746) |
| 3-oxohexacosanoyl-CoA (CHEBI:52977) is a 3-oxo-fatty acyl-CoA (CHEBI:15489) |
| 3-oxohexacosanoyl-CoA (CHEBI:52977) is a very long-chain fatty acyl-CoA (CHEBI:61910) |
| 3-oxohexacosanoyl-CoA (CHEBI:52977) is conjugate acid of 3-oxohexacosanoyl-CoA(4−) (CHEBI:73980) |
| Incoming Relation(s) |
| 3-oxohexacosanoyl-CoA(4−) (CHEBI:73980) is conjugate base of 3-oxohexacosanoyl-CoA (CHEBI:52977) |
| IUPAC Name |
|---|
| 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(3-oxohexacosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] dihydrogen diphosphate} |
| Synonyms | Source |
|---|---|
| 3-oxohexacosanoyl-coenzyme A | ChEBI |
| 3-oxocerotoyl-CoA | ChEBI |
| 3-ketocerotoyl-CoA | ChEBI |
| 3-ketohexacosanoyl-CoA | ChEBI |
| 3-ketohexacosanoyl-coenzyme A | ChEBI |