Showing Metabocard for dhurrin (BASm0001452)
| Common Name | Dhurrin |
|---|---|
| Description | true |
| Structure | |
| Molecular Formula | C14H17NO7 |
| Average Mass | 311.28730 |
| Monoisotopic Mass | 311.10050 |
| IUPAC Name | (2S)-2-(4-hydroxyphenyl)-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}acetonitrile |
| Traditional Name | Dhurrin |
| CAS Registry Number | 499-20-7 |
| SMILES | N#C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1 |
| InChI Identifier | InChI=1S/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10-,11-,12+,13-,14-/m1/s1 |
| InChI Key | NVLTYOJHPBMILU-YOVYLDAJSA-N |
| CHEBI ID | CHEBI:27826 |
| HMDB ID | HMDB0060471 |
| State | Not Available |
| Water Solubility | 2.84e+01 g/l |
| logP | -0.77 |
| logS | -1.04 |
| pKa (Strongest Acidic) | 9.46 |
| pKa (Strongest Basic) | -2.98 |
| Hydrogen Acceptor Count | 8 |
| Hydrogen Donor Count | 5 |
| Polar Surface Area | 143.4 Ų |
| Rotatable Bond Count | 4 |
| Physiological Charge | 0 |
| Formal Charge | 0 |
| Refractivity | 72.08 m³·mol⁻¹ |
| Polarizability | 29.37 |