(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]hexan-1-one
PubChem CID: 54070565
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 188.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Disaccharides |
| Deep Smiles | OC[C@H][C@H][C@@H][C@H]C=O)COC[C@H][C@@H][C@H]6O))O))O))))))O))O))O))O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | C1CCOCC1 |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 350.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]hexan-1-one |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -4.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H20O10 |
| Scaffold Graph Node Bond Level | C1CCOCC1 |
| Inchi Key | MGDBDYSQAXSLKB-QJDGVKNDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | xylosyl glucose |
| Esol Class | Highly soluble |
| Functional Groups | CC(C)=O, CO, COC |
| Compound Name | (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]hexan-1-one |
| Exact Mass | 312.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.106 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 312.27 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H20O10/c12-1-3(13)5(15)7(17)8(18)10(20)11-9(19)6(16)4(14)2-21-11/h3-9,11-19H,1-2H2/t3-,4-,5-,6+,7+,8-,9-,11?/m1/s1 |
| Smiles | C1[C@H]([C@@H]([C@H](C(O1)C(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Saccharides |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Reference:ISBN:9788172361150