EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:15528 - itaconyl-CoA
| Formula | C26H40N7O19P3S |
| Net Charge | 0 |
| Average Mass | 879.625 |
| Monoisotopic Mass | 879.13125 |
| SMILES | C=C(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)C(=O)O |
| InChI | InChI=1S/C26H40N7O19P3S/c1-13(25(39)40)8-16(35)56-7-6-28-15(34)4-5-29-23(38)20(37)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-12,14,18-20,24,36-37H,1,4-10H2,2-3H3,(H,28,34)(H,29,38)(H,39,40)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t14-,18-,19-,20+,24-/m1/s1 |
| InChIKey | NFVGYLGSSJPRKW-CITAKDKDSA-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) |
| itaconyl-CoA (CHEBI:15528) has functional parent coenzyme A (CHEBI:15346) |
| itaconyl-CoA (CHEBI:15528) has role mouse metabolite (CHEBI:75771) |
| itaconyl-CoA (CHEBI:15528) is a 3-enoyl-CoA (CHEBI:20012) |
| itaconyl-CoA (CHEBI:15528) is a monounsaturated fatty acyl-CoA (CHEBI:139575) |
| itaconyl-CoA (CHEBI:15528) is conjugate acid of itaconyl-CoA(5−) (CHEBI:57381) |
| Incoming Relation(s) |
| itaconyl-CoA(5−) (CHEBI:57381) is conjugate base of itaconyl-CoA (CHEBI:15528) |
| IUPAC Name |
|---|
| 3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxybut-3-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} |
| Synonym | Source |
|---|---|
| Itaconyl-CoA | KEGG COMPOUND |