6-O-Benzoyl-alpha-D-glucose
PubChem CID: 12444643
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| Compound Synonyms | 6-O-Benzoylhexopyranose, 6-O-Benzoyl-alpha-D-glucose, SCHEMBL9245476, DTXSID20871577, DB-057223 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 20.0 |
| Description | 6-o-benzoyl-alpha-d-glucose is a member of the class of compounds known as benzoic acid esters. Benzoic acid esters are ester derivatives of benzoic acid. 6-o-benzoyl-alpha-d-glucose is soluble (in water) and a very weakly acidic compound (based on its pKa). 6-o-benzoyl-alpha-d-glucose can be found in american cranberry, which makes 6-o-benzoyl-alpha-d-glucose a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 329.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3,4,5,6-tetrahydroxyoxan-2-yl)methyl benzoate |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Xlogp | -0.9 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Molecular Formula | C13H16O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MRDRXKCKIMVUHN-UHFFFAOYSA-N |
| Fcsp3 | 0.4615384615384615 |
| Rotatable Bond Count | 4.0 |
| Synonyms | (3,4,5,6-Tetrahydroxyoxan-2-yl)methyl benzoic acid, 6-O-Benzoyl-a-D-glucose, 6-O-Benzoyl-α-D-glucose |
| Compound Name | 6-O-Benzoyl-alpha-D-glucose |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 284.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 284.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Esol | -0.9871368000000003 |
| Inchi | InChI=1S/C13H16O7/c14-9-8(20-13(18)11(16)10(9)15)6-19-12(17)7-4-2-1-3-5-7/h1-5,8-11,13-16,18H,6H2 |
| Smiles | C1=CC=C(C=C1)C(=O)OCC2C(C(C(C(O2)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Benzoic acid esters |
- 1. Outgoing r'ship
FOUND_INto/from Vaccinium Macrocarpon (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all