Methyl-3,4-dihydroxybenzoate
Showing entry for Methyl-3,4-dihydroxybenzoate
Identification
- PhytoHub ID
- PHUB001279
- Name
- Methyl-3,4-dihydroxybenzoate
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 168.148
- Monoisotopic Mass
- 168.042258738
- Chemical Formula
- C8H8O4
- IUPAC Name
- methyl 3,4-dihydroxybenzoate
- InChI Key
- CUFLZUDASVUNOE-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C8H8O4/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,9-10H,1H3
- SMILES
COC(=O)C1=CC=C(O)C(O)=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 5.44e+00 g/l
- LogS (ALOGPS)
- -1.49
- LogP (ALOGPS)
- 1.40
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 2
- Polar Surface Area
- 66.76
- Refractivity
- 42.045100000000005
- Polarizability
- 16.048442180446536
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -5.841516231146017
- pKa (strongest acidic)
- 8.563514116163246
External Links
- ChEBI
- 132366
- PubChem
- 287064
- Chemistry Dashboard
- DTXSID20301804
- KNApSAcK
- C00031089
- MetaboLights
- MTBLC132366
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 | Methyl-3,4-dihydroxybenzoate | human | faeces, serum, urine | C8H8O4 | 168.042258738 | Publications |
Methyl-3,4-dihydroxybenzoate