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CHEBI:52327 - 3-oxoicosanoyl-CoA
| Formula | C41H72N7O18P3S |
| Net Charge | 0 |
| Average Mass | 1076.047 |
| Monoisotopic Mass | 1075.38674 |
| SMILES | CCCCCCCCCCCCCCCCCC(=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/C41H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h27-28,30,34-36,40,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/t30-,34-,35-,36+,40-/m1/s1 |
| InChIKey | FYBVHNZJDVUVLJ-IBYUJNRCSA-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-oxoicosanoyl-CoA (CHEBI:52327) has functional parent 3-oxoicosanoic acid (CHEBI:52350) |
| 3-oxoicosanoyl-CoA (CHEBI:52327) has role Saccharomyces cerevisiae metabolite (CHEBI:75772) |
| 3-oxoicosanoyl-CoA (CHEBI:52327) has role human metabolite (CHEBI:77746) |
| 3-oxoicosanoyl-CoA (CHEBI:52327) is a 3-oxo-fatty acyl-CoA (CHEBI:15489) |
| 3-oxoicosanoyl-CoA (CHEBI:52327) is conjugate acid of 3-oxoicosanoyl-CoA(4−) (CHEBI:65115) |
| Incoming Relation(s) |
| 3-oxoicosanoyl-CoA(4−) (CHEBI:65115) is conjugate base of 3-oxoicosanoyl-CoA (CHEBI:52327) |
| IUPAC Name |
|---|
| 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(3-oxoicosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] dihydrogen diphosphate} |
| Synonyms | Source |
|---|---|
| 3-keto-C20-CoA | ChEBI |
| 3-ketoicosanoyl-CoA | ChEBI |
| 3-ketoicosanoyl-coenzyme A | ChEBI |
| 3-oxoicosanoyl-coenzyme A | ChEBI |
| 3-oxoeicosanoyl-CoA | ChEBI |
| 3-ketoeicosanoyl-CoA | ChEBI |