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CHEBI:28291 - 3-hydroxyisovaleryl-CoA
| Formula | C26H44N7O18P3S |
| Net Charge | 0 |
| Average Mass | 867.658 |
| Monoisotopic Mass | 867.16764 |
| SMILES | CC(C)(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/C26H44N7O18P3S/c1-25(2,20(37)23(38)29-6-5-15(34)28-7-8-55-16(35)9-26(3,4)39)11-48-54(45,46)51-53(43,44)47-10-14-19(50-52(40,41)42)18(36)24(49-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37,39H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t14-,18-,19-,20+,24-/m1/s1 |
| InChIKey | PEVZKILCBDEOBT-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) |
| 3-hydroxyisovaleryl-CoA (CHEBI:28291) has functional parent 3-hydroxyisovaleric acid (CHEBI:37084) |
| 3-hydroxyisovaleryl-CoA (CHEBI:28291) has functional parent butyryl-CoA (CHEBI:15517) |
| 3-hydroxyisovaleryl-CoA (CHEBI:28291) has role mouse metabolite (CHEBI:75771) |
| 3-hydroxyisovaleryl-CoA (CHEBI:28291) is a 3-hydroxy fatty acyl-CoA (CHEBI:20060) |
| 3-hydroxyisovaleryl-CoA (CHEBI:28291) is a hydroxybutanoyl-CoA (CHEBI:24685) |
| 3-hydroxyisovaleryl-CoA (CHEBI:28291) is a methylbutanoyl-CoA (CHEBI:25286) |
| 3-hydroxyisovaleryl-CoA (CHEBI:28291) is conjugate acid of 3-hydroxyisovaleryl-CoA(4−) (CHEBI:62555) |
| Incoming Relation(s) |
| 3-hydroxyisovaleryl-CoA(4−) (CHEBI:62555) is conjugate base of 3-hydroxyisovaleryl-CoA (CHEBI:28291) |
| IUPAC Name |
|---|
| 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxy-3-methylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} |
| Synonyms | Source |
|---|---|
| 3-Hydroxyisovaleryl-CoA | KEGG COMPOUND |
| 3-Hydroxyisovaleryl coenzyme A | KEGG COMPOUND |
| 3-hydroxy-3-methylbutanoyl-CoA | ChEBI |
| 3-hydroxy-3-methylbutyryl-CoA | ChEBI |
| 3-hydroxy-3-methylbutyryl-coenzyme A | ChEBI |
| 3-hydroxy-3-methylbutanoyl-coenzyme A | ChEBI |
| Manual Xrefs | Databases |
|---|---|
| C05998 | KEGG COMPOUND |
| 3-HYDROXY-ISOVALERYL-COA | MetaCyc |
| HMDB0006870 | HMDB |