1-(4-Hydroxybenzoyl)glucose
PubChem CID: 14132342
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| Compound Synonyms | 1-(4-Hydroxybenzoyl)glucose, 25545-07-7, 4-hydroxybenzoyl glucose, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-hydroxybenzoate, 1-O-p-hydroxybenzoyl-beta-D-glucose, 1-O-4-hydroxybenzoyl-beta-D-glucose, p-Hydroxybenzoyl beta-D-glucopyranoside, p-hydroxybenzoyl glucose, CHEMBL482044, CHEBI:145301, HY-N8821, AKOS040760856, 1-O-(4-hydroxybenzoyl)-beta-d-glucose, DA-48964, 1-o-(4-hydroxybenzoyl)-beta-d-glucopyranose, 4-hydroxybenzoic acid beta-D-glucopyranosyl ester |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | OC[C@H]O[C@@H]OC=O)cccccc6))O)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Organooxygen compounds |
| Description | 4-hydroxybenzoyl glucose, also known as 1-O-P-hydroxybenzoyl-&beta, -D-glucose, is a member of the class of compounds known as hexoses. Hexoses are monosaccharides in which the sugar unit is a is a six-carbon containing moeity. 4-hydroxybenzoyl glucose is soluble (in water) and a very weakly acidic compound (based on its pKa). 4-hydroxybenzoyl glucose can be found in common thyme, which makes 4-hydroxybenzoyl glucose a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | OC(OC1CCCCO1)C1CCCCC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 354.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-hydroxybenzoate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H16O8 |
| Scaffold Graph Node Bond Level | O=C(OC1CCCCO1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XWTGDGASXRARSP-HMUNZLOLSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4615384615384615 |
| Rotatable Bond Count | 4.0 |
| Synonyms | 4-hydroxybenzoyl-glucose, beta-d-1-(4-hydroxybenzoyl)glucose |
| Esol Class | Very soluble |
| Functional Groups | CO, cC(=O)O[C@@H](C)OC, cO |
| Compound Name | 1-(4-Hydroxybenzoyl)glucose |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.085 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 300.26 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -0.7229591714285711 |
| Inchi | InChI=1S/C13H16O8/c14-5-8-9(16)10(17)11(18)13(20-8)21-12(19)6-1-3-7(15)4-2-6/h1-4,8-11,13-18H,5H2/t8-,9-,10+,11-,13+/m1/s1 |
| Smiles | C1=CC(=CC=C1C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
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