3-O-Methyl-Beta-D-Glucopyranose
PubChem CID: 11869260
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| Compound Synonyms | 3-O-Methyl-Beta-D-Glucopyranose, TKO1G59YXR, 3-O-methyl-beta-d-glucose, UNII-TKO1G59YXR, 13224-95-8, beta-D-Glucopyranose, 3-O-methyl-, 3MG, 2qw1, SCHEMBL5429250, 3-O-METHYL-.BETA.-D-GLUCOSE, 3-O-METHYL-.BETA.-D-GLUCOPYRANOSE, .BETA.-D-GLUCOPYRANOSE, 3-O-METHYL-, Q27453928, 3-O-methyl-beta-D-glucose, 3-O-methyl-D-glucose, 3-O-methyl-glucose, (2R*,3R*,4S*,5R*,6R*)-6-Hydroxymethyl-4-methoxy-tetrahydro-pyran-2,3,5-triol, (2R,3R,4S,5R,6R)-6-(Hydroxymethyl)-4-methoxytetrahydro-2H-pyran-2,3,5-triol |
|---|---|
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 163.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3R,4S,5R,6R)-6-(hydroxymethyl)-4-methoxyoxane-2,3,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | -2.1 |
| Molecular Formula | C7H14O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SCBBSJMAPKXHAH-BNWJMWRWSA-N |
| Fcsp3 | 1.0 |
| Logs | -0.086 |
| Rotatable Bond Count | 2.0 |
| Logd | -2.102 |
| Compound Name | 3-O-Methyl-Beta-D-Glucopyranose |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 194.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 194.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.6000653999999997 |
| Inchi | InChI=1S/C7H14O6/c1-12-6-4(9)3(2-8)13-7(11)5(6)10/h3-11H,2H2,1H3/t3-,4-,5-,6+,7-/m1/s1 |
| Smiles | CO[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1O)O)CO)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adonis Mongolica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eupatorium Altissimum (Plant) Rel Props:Source_db:cmaup_ingredients