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CHEBI:233754 - 3-Hydroxy-2-methylbutanedioic acid CoA
| Formula | C26H37N7O20P3S |
| Net Charge | -5 |
| Average Mass | 892.600 |
| Monoisotopic Mass | 892.10544 |
| SMILES | CC(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-])C(O)C(=O)[O-] |
| InChI | InChI=1S/C26H42N7O20P3S/c1-12(16(35)24(39)40)25(41)57-7-6-28-14(34)4-5-29-22(38)19(37)26(2,3)9-50-56(47,48)53-55(45,46)49-8-13-18(52-54(42,43)44)17(36)23(51-13)33-11-32-15-20(27)30-10-31-21(15)33/h10-13,16-19,23,35-37H,4-9H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-5/t12?,13-,16?,17-,18-,19+,23+/m1/s1 |
| InChIKey | OTENCPQKSBPYCM-XPEDPIDXSA-I |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| 3-Hydroxy-2-methylbutanedioic acid CoA (CHEBI:233754) is a organic molecular entity (CHEBI:50860) |
| IUPAC Name |
|---|
| 4-[(2-{3-[(2R)-3-[({[({[(2R,3S,4R,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-2-hydroxy-3-methyl-4-oxobutanoic acid |
| Citations |
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