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CHEBI:27969 - mesaconyl-CoA
| Formula | C26H40N7O19P3S |
| Net Charge | 0 |
| Average Mass | 879.625 |
| Monoisotopic Mass | 879.13125 |
| SMILES | C/C(=C\C(=O)O)C(=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/C26H40N7O19P3S/c1-13(8-16(35)36)25(40)56-7-6-28-15(34)4-5-29-23(39)20(38)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(37)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h8,11-12,14,18-20,24,37-38H,4-7,9-10H2,1-3H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/b13-8+/t14-,18-,19-,20+,24-/m1/s1 |
| InChIKey | LVBVWNJPMXCQJE-CBBDEUQJSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Homo sapiens (ncbitaxon:9606) | - | DOI (10.1038/nbt.2488) |
| Roles Classification |
|---|
| Chemical Role: | acyl donor Any donor that can transfer acyl groups between molecular entities. |
| Biological Role: | human metabolite Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens). |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| mesaconyl-CoA (CHEBI:27969) has functional parent mesaconic acid (CHEBI:16600) |
| mesaconyl-CoA (CHEBI:27969) has role human metabolite (CHEBI:77746) |
| mesaconyl-CoA (CHEBI:27969) is a ω-carboxyacyl-CoA (CHEBI:37555) |
| mesaconyl-CoA (CHEBI:27969) is conjugate acid of mesaconyl-CoA(5−) (CHEBI:75635) |
| Incoming Relation(s) |
| mesaconyl-CoA(5−) (CHEBI:75635) is conjugate base of mesaconyl-CoA (CHEBI:27969) |
| IUPAC Name |
|---|
| 3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-3-carboxy-2-methylprop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} |
| Synonyms | Source |
|---|---|
| Mesaconyl-CoA | KEGG COMPOUND |
| mesaconyl-coenzyme A | ChEBI |
| 2-methylfumaroyl-coenzyme A | ChEBI |
| 2-methylfumaroyl-CoA | ChEBI |
| Mesaconyl-C1-CoA | KEGG COMPOUND |
| Citations |
|---|