EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:52328 - 3-oxodocosanoyl-CoA
| Formula | C43H76N7O18P3S |
| Net Charge | 0 |
| Average Mass | 1104.101 |
| Monoisotopic Mass | 1103.41804 |
| SMILES | CCCCCCCCCCCCCCCCCCCC(=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/C43H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h29-30,32,36-38,42,54-55H,4-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/t32-,36-,37-,38+,42-/m1/s1 |
| InChIKey | RKCOGGUHKPTOQJ-GNSUAQHMSA-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-oxodocosanoyl-CoA (CHEBI:52328) has functional parent 3-oxodocosanoic acid (CHEBI:52351) |
| 3-oxodocosanoyl-CoA (CHEBI:52328) has role Saccharomyces cerevisiae metabolite (CHEBI:75772) |
| 3-oxodocosanoyl-CoA (CHEBI:52328) has role human metabolite (CHEBI:77746) |
| 3-oxodocosanoyl-CoA (CHEBI:52328) is a 11,12-saturated fatty acyl-CoA (CHEBI:85348) |
| 3-oxodocosanoyl-CoA (CHEBI:52328) is a long-chain 3-oxo-fatty acyl-CoA (CHEBI:137599) |
| 3-oxodocosanoyl-CoA (CHEBI:52328) is conjugate acid of 3-oxodocosanoyl-CoA(4−) (CHEBI:71451) |
| Incoming Relation(s) |
| 3-oxodocosanoyl-CoA(4−) (CHEBI:71451) is conjugate base of 3-oxodocosanoyl-CoA (CHEBI:52328) |
| IUPAC Name |
|---|
| 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(3-oxodocosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] dihydrogen diphosphate} |
| Synonyms | Source |
|---|---|
| 3-keto-C22-CoA | ChEBI |
| 3-oxodocosanoyl-coenzyme A | ChEBI |
| 3-ketodocosanoyl-CoA | ChEBI |
| 3-ketodocosanoyl-coenzyme A | ChEBI |
| 3-oxobehenoyl-CoA | ChEBI |
| 3-oxobehenoyl-coenzyme A | ChEBI |