Showing Metabocard for 3-hydroxy-2-methylpropanoyl-CoA (BASm0002603)
| Common Name | 3-hydroxy-2-methylpropanoyl-coa |
|---|---|
| Description | Not Available |
| Structure | |
| Molecular Formula | C25H38N7O18P3S |
| Average Mass | 849.59000 |
| Monoisotopic Mass | 849.12288 |
| IUPAC Name | {[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxy-2-methylpropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid |
| Traditional Name | [5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxy-2-methylpropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid |
| CAS Registry Number | Not Available |
| SMILES | CC(CO)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-] |
| InChI Identifier | InChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13?,14-,17-,18-,19+,23-/m1/s1 |
| InChI Key | WWEOGFZEFHPUAM-MIZDRFBCSA-J |
| CHEBI ID | CHEBI:57340 |
| MiMeDB ID | MMDBc0055370 |
| State | Expected Solid |
| Water Solubility | 4.14e+00 g/l |
| logP | -0.56 |
| logS | -2.31 |
| pKa (Strongest Acidic) | 0.83 |
| pKa (Strongest Basic) | 4.95 |
| Hydrogen Acceptor Count | 18 |
| Hydrogen Donor Count | 10 |
| Polar Surface Area | 383.86 Ų |
| Rotatable Bond Count | 22 |
| Physiological Charge | -4 |
| Formal Charge | 0 |
| Refractivity | 183.18 m³·mol⁻¹ |
| Polarizability | 74.90 |