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CHEBI:15497 - trans-4-carboxybut-2-enoyl-CoA
| Formula | C26H40N7O19P3S |
| Net Charge | 0 |
| Average Mass | 879.625 |
| Monoisotopic Mass | 879.13125 |
| 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)/C=C/CC(=O)O |
| InChI | InChI=1S/C26H40N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h3,5,12-14,19-21,25,38-39H,4,6-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/b5-3+/t14-,19-,20-,21+,25-/m1/s1 |
| InChIKey | URTLOTISFJPPOU-DEGQQWIJSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| 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 Role: | mouse metabolite Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus). |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| trans-4-carboxybut-2-enoyl-CoA (CHEBI:15497) has functional parent (E)-glutaconic acid (CHEBI:15670) |
| trans-4-carboxybut-2-enoyl-CoA (CHEBI:15497) has functional parent coenzyme A (CHEBI:15346) |
| trans-4-carboxybut-2-enoyl-CoA (CHEBI:15497) has role mouse metabolite (CHEBI:75771) |
| trans-4-carboxybut-2-enoyl-CoA (CHEBI:15497) is a glutaconyl-CoA (CHEBI:24311) |
| trans-4-carboxybut-2-enoyl-CoA (CHEBI:15497) is conjugate acid of trans-4-carboxybut-2-enoyl-CoA(5−) (CHEBI:57353) |
| Incoming Relation(s) |
| trans-4-carboxybut-2-enoyl-CoA(5−) (CHEBI:57353) is conjugate base of trans-4-carboxybut-2-enoyl-CoA (CHEBI:15497) |
| IUPAC Name |
|---|
| 3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-4-carboxybut-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} |
| Synonyms | Source |
|---|---|
| Glutaconyl-1-CoA | KEGG COMPOUND |
| 4-Carboxybut-2-enoyl-CoA | KEGG COMPOUND |