Methyl-3,4-dihydroxybenzoate
Showing entry for Methyl-3,4-dihydroxybenzoate
Identification
- PhytoHub ID
- PHUB001279
- Name
- Methyl-3,4-dihydroxybenzoate
- Systematic Name
- Not Available
- 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
Structure for Methyl-3,4-dihydroxybenzoate
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
- 16.043998690900338
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -5.8415162311460165
- pKa (strongest acidic)
- 8.563514116163246
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 132366
- PubChem
- 287064
- Chemistry Dashboard
- DTXSID20301804
- KNApSAcK
- C00031089
- MetaboLights
- MTBLC132366
- PeakForestCompound
- 000797
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Phenolic acid metabolites
- Sub-class
- Benzoic and hippuric acids
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Cyanidin 3-O-glucoside | Polyphenols | Flavonoids | Anthocyanins | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Benzene and substituted derivatives
- Super-class
- Benzenoids
- Sub-class
- Benzoic acids and derivatives
- Direct Parent Name
- p-Hydroxybenzoic acid alkyl esters
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Benzoyl derivatives", "Catechols", "Hydrocarbon derivatives", "Hydroxybenzoic acid derivatives", "Methyl esters", "Monocarboxylic acids and derivatives", "Organic oxides", "Organooxygen compounds", "m-Hydroxybenzoic acid esters"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Benzoyl", "Carboxylic acid derivative", "Carboxylic acid ester", "Catechol", "Dihydroxybenzoic acid", "Hydrocarbon derivative", "M-hydroxybenzoic acid ester", "Methyl ester", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "P-hydroxybenzoic acid alkyl ester", "Phenol"]
Spectra from Online Resources
No spectra information available
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Cyanidin 3-O-glucoside | Blackberry | Fruit, Berries | Publications | Show | |
| Cyanidin 3-O-glucoside | Blackcurrant | Fruit, Berries | Publications | Show | |
| Cyanidin 3-O-glucoside | Elderberry | Fruit, Berries | Publications | Show | |
| Cyanidin 3-O-glucoside | European plum | Fruit, Drupes | 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 | Peach | Fruit, Drupes | Publications | Show | |
| Cyanidin 3-O-glucoside | Pomegranate juice | Beverages, Non-alcoholic | Publications | Show | |
| Cyanidin 3-O-glucoside | Red raspberry | Fruit, Berries | Publications | Show | |
| Cyanidin 3-O-glucoside | Strawberry | Fruit, Berries | Publications | Show | |
| Cyanidin 3-O-glucoside | Sweet cherry | Fruit, Drupes | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Cyanidin 3-O-glucoside | Methyl-3,4-dihydroxybenzoate | human | feces, serum, urine | Not Available | Not Available | Not Available | Not Available | C8H8O4 | 168.042258738 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|