Protocatechuic acid 4-O-glucoside
PubChem CID: 157010113
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| Compound Synonyms | Protocatechuic acid 4-glucoside, Protocatechuic acid 4-O-glucoside, DTXSID301341731 |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 22.0 |
| Description | Protocatechuic acid 4-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. Protocatechuic acid 4-glucoside is soluble (in water) and a weakly acidic compound (based on its pKa). Protocatechuic acid 4-glucoside can be found in a number of food items such as rosemary, jostaberry, rubus (blackberry, raspberry), and highbush blueberry, which makes protocatechuic acid 4-glucoside a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 390.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -1.8 |
| Is Pains | False |
| Molecular Formula | C13H16O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HFFREILXLCWCQH-UHFFFAOYSA-N |
| Fcsp3 | 0.4615384615384615 |
| Rotatable Bond Count | 4.0 |
| Synonyms | 3,4-Dihydroxybenzoic acid 4-O-b-D-glucopyranoside, Protocatechuic acid 4-glucoside, Protocatechuic acid 4-O-glucoside |
| Compound Name | Protocatechuic acid 4-O-glucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 316.079 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 316.079 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 316.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.8692425818181818 |
| Inchi | InChI=1S/C13H16O9/c14-4-8-9(16)10(17)11(18)13(22-8)21-7-2-1-5(12(19)20)3-6(7)15/h1-3,8-11,13-18H,4H2,(H,19,20) |
| Smiles | C1=CC(=C(C=C1C(=O)O)O)OC2C(C(C(C(O2)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ribes Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Vaccinium Corymbosum (Plant) Rel Props:Source_db:fooddb_chem_all