Showing Metabocard for 3-oxoadipyl-CoA (BASm0002611)
| Common Name | 3-oxoadipyl-coa |
|---|---|
| Description | 3-oxoadipyl-CoA is a member of the chemical class known as Coenzyme A and Derivatives. These are derivative of vitamin B5 containing a 4'-phosphopantetheine moiety attached to a diphospho-adenosine. |
| Structure | |
| Molecular Formula | C28H44N7O19P3S |
| Average Mass | 907.67000 |
| Monoisotopic Mass | 907.16255 |
| IUPAC Name | 6-({2-[(3-{[(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-4,6-dioxohexanoic acid |
| Traditional Name | 6-({2-[(3-{[(2r)-4-[({[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-4,6-dioxohexanoi |
| CAS Registry Number | Not Available |
| 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)CC(=O)CCC(=O)[O-] |
| InChI Identifier | InChI=1S/C28H44N7O19P3S/c1-28(2,24(42)27(43)31-6-5-18(37)30-7-8-58-20(40)10-16(36)3-4-19(38)39)12-52-57(49,50)54-56(47,48)51-11-15-9-17(22(41)23(15)53-55(44,45)46)35-14-34-21-25(29)32-13-33-26(21)35/h13-15,17,22-24,41-42H,3-12H2,1-2H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46) |
| InChI Key | WQQGFCRVKOMCQC-UHFFFAOYSA-N |
| CHEBI ID | CHEBI:57348 |
| State | Not Available |
| Water Solubility | 5.68e+00 g/l |
| logP | -0.31 |
| logS | -2.20 |
| pKa (Strongest Acidic) | Not Available |
| pKa (Strongest Basic) | Not Available |
| Hydrogen Acceptor Count | 22 |
| Hydrogen Donor Count | 10 |
| Polar Surface Area | 424.98 Ų |
| Rotatable Bond Count | 25 |
| Physiological Charge | Not Available |
| Formal Charge | 0 |
| Refractivity | 194.04 m³·mol⁻¹ |
| Polarizability | 79.62 |