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CHEBI:15467 - (3S)-3-hydroxy-3-methylglutaryl-CoA
| Formula | C27H44N7O20P3S |
| Net Charge | 0 |
| Average Mass | 911.667 |
| Monoisotopic Mass | 911.15747 |
| 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@@](C)(O)CC(=O)O |
| InChI | InChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,19-,20-,21+,25-,27+/m1/s1 |
| InChIKey | CABVTRNMFUVUDM-VRHQGPGLSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Homo sapiens (ncbitaxon:9606) | - | DOI (10.1038/nbt.2488) | |
| Mus musculus (ncbitaxon:10090) | - | PubMed (19425150) | Source: BioModels - MODEL1507180067 |
| Roles Classification |
|---|
| Chemical Roles: | acyl donor Any donor that can transfer acyl groups between molecular entities. acyl donor Any donor that can transfer acyl groups between molecular entities. |
| Biological Roles: | mouse metabolite Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus). human metabolite Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens). Saccharomyces cerevisiae metabolite Any fungal metabolite produced during a metabolic reaction in Baker's yeast (Saccharomyces cerevisiae ). |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| (3S)-3-hydroxy-3-methylglutaryl-CoA (CHEBI:15467) has role human metabolite (CHEBI:77746) |
| (3S)-3-hydroxy-3-methylglutaryl-CoA (CHEBI:15467) has role mouse metabolite (CHEBI:75771) |
| (3S)-3-hydroxy-3-methylglutaryl-CoA (CHEBI:15467) is a 3-hydroxy fatty acyl-CoA (CHEBI:20060) |
| (3S)-3-hydroxy-3-methylglutaryl-CoA (CHEBI:15467) is a 3-hydroxy-3-methylglutaryl-CoA (CHEBI:11814) |
| (3S)-3-hydroxy-3-methylglutaryl-CoA (CHEBI:15467) is conjugate acid of (3S)-3-hydroxy-3-methylglutaryl-CoA(5−) (CHEBI:43074) |
| Incoming Relation(s) |
| (3S)-3-hydroxy-3-methylglutaryl-CoA(5−) (CHEBI:43074) is conjugate base of (3S)-3-hydroxy-3-methylglutaryl-CoA (CHEBI:15467) |
| IUPAC Name |
|---|
| 3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} |
| Synonyms | Source |
|---|---|
| 3-Hydroxy-3-methylglutaryl-CoA | KEGG COMPOUND |
| (3S)-3-hydroxy-3-methylglutaryl-coenzyme A | ChEBI |
| HMG-CoA | KEGG COMPOUND |
| HMG-coenzyme A | ChEBI |
| Hydroxymethylglutaroyl coenzyme A | KEGG COMPOUND |
| Hydroxymethylglutaryl-CoA | KEGG COMPOUND |
| Citations |
|---|