P53
Summary
| Name: | 2-(hydroxymethyl)phenyl 6-O-phosphono-beta-D-glucopyranoside |
| Synonyms: | Salicin-6-phosphate 2-(hydroxymethyl)phenyl 6-O-phosphono-beta-D-glucoside; 2-(hydroxymethyl)phenyl 6-O-phosphono-D-glucoside; 2-(hydroxymethyl)phenyl 6-O-phosphono-glucoside |
| Formula: | C13 H19 O10 P |
| Formal charge: | 0 |
| Formula weight: | 366.258 Da |
| Component type: | D-saccharide |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-(hydroxymethyl)phenyl 6-O-phosphono-beta-D-glucopyranoside |
| OpenEye OEToolkits | 1.7.6 | [(2R,3S,4S,5R,6S)-6-[2-(hydroxymethyl)phenoxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OCC2OC(Oc1c(cccc1)CO)C(O)C(O)C2O |
| InChI | InChI | 1.03 | InChI=1S/C13H19O10P/c14-5-7-3-1-2-4-8(7)22-13-12(17)11(16)10(15)9(23-13)6-21-24(18,19)20/h1-4,9-17H,5-6H2,(H2,18,19,20)/t9-,10-,11+,12-,13-/m1/s1 |
| InChIKey | InChI | 1.03 | FSJKOMDYZYBBLV-UJPOAAIJSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | OCc1ccccc1O[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O |
| SMILES | CACTVS | 3.370 | OCc1ccccc1O[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH]2O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(c(c1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(c(c1)CO)OC2C(C(C(C(O2)COP(=O)(O)O)O)O)O |
