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CHEBI:233752 - 3-Oxo-4-methylhex-2-enedioic acid CoA
| Formula | C28H39N7O20P3S |
| Net Charge | -5 |
| Average Mass | 918.638 |
| Monoisotopic Mass | 918.12109 |
| SMILES | CC(CC(=O)[O-])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/C28H44N7O20P3S/c1-14(8-18(38)39)15(36)9-19(40)59-7-6-30-17(37)4-5-31-26(43)23(42)28(2,3)11-52-58(49,50)55-57(47,48)51-10-16-22(54-56(44,45)46)21(41)27(53-16)35-13-34-20-24(29)32-12-33-25(20)35/h12-14,16,21-23,27,41-42H,4-11H2,1-3H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/p-5/t14?,16-,21-,22-,23+,27+/m1/s1 |
| InChIKey | OWLTYHQJECVUBE-YLUNAAASSA-I |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| 3-Oxo-4-methylhex-2-enedioic acid CoA (CHEBI:233752) is a organic molecular entity (CHEBI:50860) |
| IUPAC Name |
|---|
| 6-[(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]-3-methyl-4,6-dioxohexanoic acid |
| Citations |
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