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CHEBI:233748 - 3-Hydroxy-2,6-dimethyloct-2-enedioic acid CoA
| Formula | C31H47N7O20P3S |
| Net Charge | -5 |
| Average Mass | 962.735 |
| Monoisotopic Mass | 962.18369 |
| SMILES | CC(CCC(O)C(C)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-])CC(=O)[O-] |
| InChI | InChI=1S/C31H52N7O20P3S/c1-16(11-21(41)42)5-6-18(39)17(2)30(46)62-10-9-33-20(40)7-8-34-28(45)25(44)31(3,4)13-55-61(52,53)58-60(50,51)54-12-19-24(57-59(47,48)49)23(43)29(56-19)38-15-37-22-26(32)35-14-36-27(22)38/h14-19,23-25,29,39,43-44H,5-13H2,1-4H3,(H,33,40)(H,34,45)(H,41,42)(H,50,51)(H,52,53)(H2,32,35,36)(H2,47,48,49)/p-5/t16?,17?,18?,19-,23+,24-,25+,29-/m1/s1 |
| InChIKey | JUFYNJFLYOHSOR-PTFLLHFYSA-I |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| 3-Hydroxy-2,6-dimethyloct-2-enedioic acid CoA (CHEBI:233748) is a organic molecular entity (CHEBI:50860) |
| IUPAC Name |
|---|
| 8-[(2-{3-[(2R)-3-[({[({[(2R,3S,4S,5R)-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]-6-hydroxy-3,7-dimethyl-8-oxooctanoic acid |
| Citations |
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