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CHEBI:15490 - 3-oxoadipyl-CoA
| Formula | C27H42N7O20P3S |
| Net Charge | 0 |
| Average Mass | 909.651 |
| Monoisotopic Mass | 909.14182 |
| SMILES | CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCC(=O)O |
| InChI | InChI=1S/C27H42N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15,20-22,26,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t15-,20-,21-,22+,26-/m1/s1 |
| InChIKey | VKKKAAPGXHWXOO-BIEWRJSYSA-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-oxoadipyl-CoA (CHEBI:15490) has functional parent 3-oxoadipic acid (CHEBI:37440) |
| 3-oxoadipyl-CoA (CHEBI:15490) has role Escherichia coli metabolite (CHEBI:76971) |
| 3-oxoadipyl-CoA (CHEBI:15490) has role mouse metabolite (CHEBI:75771) |
| 3-oxoadipyl-CoA (CHEBI:15490) is a 3-oxo-fatty acyl-CoA (CHEBI:15489) |
| 3-oxoadipyl-CoA (CHEBI:15490) is conjugate acid of 3-oxoadipyl-CoA(5−) (CHEBI:57348) |
| Incoming Relation(s) |
| 3-oxoadipyl-CoA(5−) (CHEBI:57348) is conjugate base of 3-oxoadipyl-CoA (CHEBI:15490) |
| IUPAC Name |
|---|
| 3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(5-carboxy-3-oxopentanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} |
| Synonyms | Source |
|---|---|
| 3-Oxoadipyl-CoA | KEGG COMPOUND |
| S-(5-carboxy-3-oxopentanoyl)-coenzyme A | ChEBI |
| beta-Ketoadipyl-CoA | KEGG COMPOUND |
| Manual Xrefs | Databases |
|---|---|
| C02232 | KEGG COMPOUND |