2-Hydroxy-4-methoxybenzoic acid
Showing entry for 2-Hydroxy-4-methoxybenzoic acid
Identification
- PhytoHub ID
- PHUB001258
- Name
- 2-Hydroxy-4-methoxybenzoic acid
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 168.1467
- Monoisotopic Mass
- 168.042258744
- Chemical Formula
- C8H8O4
- IUPAC Name
- 2-hydroxy-4-methoxybenzoic acid
- InChI Key
- MRIXVKKOHPQOFK-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C8H8O4/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)
- SMILES
COC1=CC(O)=C(C=C1)C(O)=O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 3.47e+00 g/l
- LogS (ALOGPS)
- -1.68
- LogP (ALOGPS)
- 1.82
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 2
- Polar Surface Area
- 66.76
- Refractivity
- 41.7583
- Polarizability
- 15.870203950371982
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -4.856035694706828
- pKa (strongest acidic)
- 3.085730456933127
External Links
- PubChem
- 75231
- Chemistry Dashboard
- DTXSID50176906
- Phenol-Explorer
- 442
- FooDB (Compounds)
- FDB000843
Precursor Taxonomy
| Precursor | Family | Class | Sub-class | |
|---|---|---|---|---|
| Cyanidin 3-O-glucoside | Polyphenols | Flavonoids | Anthocyanins | Show Precursor |
Spectra
No spectra information available
Food Sources
| Precursor | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Cyanidin 3-O-glucoside | Blackberry | Fruit, Berries | Publications | Show | |
| Cyanidin 3-O-glucoside | Lettuce | Vegetables, Leaf vegetables | Publications | Show | |
| Cyanidin 3-O-glucoside | Olive, black | Fruit, Drupes | Publications | Show | |
| Cyanidin 3-O-glucoside | Pomegranate juice | Beverages, Non-alcoholic | Publications | Show | |
| Cyanidin 3-O-glucoside | Strawberry | Fruit, Berries | Publications | Show | |
| Cyanidin 3-O-glucoside | Sweet cherry | Fruit, Drupes | Publications | Show |
Metabolism
| Precursor | Metabolite | Species | Biofluids | Formula | Monoisotopic mass | |||
|---|---|---|---|---|---|---|---|---|
| Cyanidin 3-O-glucoside | 2-Hydroxy-4-methoxybenzoic acid | human | faeces, urine | C8H8O4 | 168.042258744 | Publications |
2-Hydroxy-4-methoxybenzoic acid