4-Hydroxybenzoic acid glucoside
PubChem CID: 3320872
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| Compound Synonyms | 4-Hydroxybenzoic acid glucoside, NCGC00385891-01 |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 21.0 |
| Description | 4-hydroxybenzoic acid glucoside is a member of the class of compounds known as phenolic glycosides. Phenolic glycosides are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 4-hydroxybenzoic acid glucoside is soluble (in water) and a weakly acidic compound (based on its pKa). 4-hydroxybenzoic acid glucoside can be found in a number of food items such as highbush blueberry, jostaberry, caraway, and carrot, which makes 4-hydroxybenzoic acid glucoside a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 354.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Molecular Formula | C13H16O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XSSDYIMYZONMBL-UHFFFAOYSA-N |
| Fcsp3 | 0.4615384615384615 |
| Rotatable Bond Count | 4.0 |
| State | solid |
| Synonyms | 4-Glucosyloxybenzoic acid, 4-Hydroxybenzoic acid glucoside |
| Compound Name | 4-Hydroxybenzoic acid glucoside |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1198591714285713 |
| Inchi | InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-3-1-6(2-4-7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19) |
| Smiles | C1=CC(=CC=C1C(=O)O)OC2C(C(C(C(O2)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Carum Carvi (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Petroselinum Crispum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Ribes Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients