Digitalose
PubChem CID: 192798
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| Compound Synonyms | Digitalose, Digitalose [MI], Digitalose, D-, D-Digitalose, 3-Methyl-D-fucose, 6-deoxy-3-O-methyl-D-galactose, 523-74-0, D-Galactose, 6-deoxy-3-O-methyl-, UNII-6U8DD4P360, Galactose, 6-deoxy-3-O-methyl-, 6U8DD4P360, (2R,3S,4S,5R)-2,4,5-trihydroxy-3-methoxyhexanal, 3-O-Methyl-D-fucose, 6-Deoxy-3-O-methylgalactose, 4481-08-7, aldehydo-digitalose, SCHEMBL182612, CHEBI:10368, DTXSID401305613, Q17119293 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Np Classifier Class | Monosaccharides |
| Deep Smiles | O=C[C@@H][C@H][C@H][C@H]O)C))O))OC)))O |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 138.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,3S,4S,5R)-2,4,5-trihydroxy-3-methoxyhexanal |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H14O5 |
| Inchi Key | MPQBLCRFUYGBHE-JRTVQGFMSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | d-digitalose |
| Esol Class | Highly soluble |
| Functional Groups | CC=O, CO, COC |
| Compound Name | Digitalose |
| Exact Mass | 178.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 178.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 178.18 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H14O5/c1-4(9)6(11)7(12-2)5(10)3-8/h3-7,9-11H,1-2H3/t4-,5+,6+,7-/m1/s1 |
| Smiles | C[C@H]([C@@H]([C@@H]([C@H](C=O)O)OC)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 Carissa Carandas (Plant) Rel Props:Reference:ISBN:9788172361150