(4S,5R)-6-methyloltetrahydropyran-2,3,4,5-tetrol
PubChem CID: 59083882
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| Compound Synonyms | D-Idose, Aqueous solution, SCHEMBL2629588, AKOS030212708, MG00249, MI06618, (4S,5R)-6-methyloltetrahydropyran-2,3,4,5-tetrol |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 151.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4S,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol |
| Prediction Hob | 1.0 |
| Xlogp | -2.6 |
| Molecular Formula | C6H12O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WQZGKKKJIJFFOK-UZJJNQGWSA-N |
| Fcsp3 | 1.0 |
| Logs | 0.02 |
| Rotatable Bond Count | 1.0 |
| Logd | -2.25 |
| Compound Name | (4S,5R)-6-methyloltetrahydropyran-2,3,4,5-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 180.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 180.063 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 180.16 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.1502328000000006 |
| Inchi | InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4-,5?,6?/m0/s1 |
| Smiles | C(C1[C@@H]([C@@H](C(C(O1)O)O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Allium Macrostemon (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Bupleurum Falcatum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Bupleurum Scorzonerifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Morus Bombycis (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Trichosanthes Kirilowii (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Trichosanthes Rosthornii (Plant) Rel Props:Source_db:cmaup_ingredients