Showing Metabocard for 3-hydroxybutanoyl-CoA (BASm0006600)
| Common Name | 3-hydroxybutanoyl-coa |
|---|---|
| Description | 3-Hydroxybutyryl-CoA is a substrate for Enoyl-CoA hydratase (mitochondrial), Trifunctional enzyme alpha subunit (mitochondrial) and Peroxisomal bifunctional enzyme. |
| Structure | |
| Molecular Formula | C25H42N7O18P3S |
| Average Mass | 853.62000 |
| Monoisotopic Mass | 853.15199 |
| IUPAC Name | {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[3-hydroxy-3-({2-[(2-{[(3R)-3-hydroxybutanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid |
| Traditional Name | [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-3-({2-[(2-{[(3r)-3-hydroxybutanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid |
| CAS Registry Number | 21804-29-5 |
| SMILES | CC(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 Identifier | InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14-,18-,19-,20+,24-/m1/s1 |
| InChI Key | QHHKKMYHDBRONY-WZZMXTMRSA-N |
| CHEBI ID | CHEBI:78611 |
| HMDB ID | HMDB0001166 |
| State | Solid |
| Water Solubility | 4.07e+00 g/l |
| logP | -0.62 |
| logS | -2.32 |
| 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 | 183.03 m³·mol⁻¹ |
| Polarizability | 75.89 |