2-Methoxyphenylacetic acid
Showing entry for 2-Methoxyphenylacetic acid
Identification
- PhytoHub ID
- PHUB001130
- Name
- 2-Methoxyphenylacetic acid
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 166.176
- Monoisotopic Mass
- 166.062994182
- Chemical Formula
- C9H10O3
- IUPAC Name
- benzeneacetic acid, 2-methoxy-
- InChI Key
- IVEWTCACRDEAOB-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C9H10O3/c1-12-8-5-3-2-4-7(8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
- SMILES
COC1=CC=CC=C1CC(O)=O
- Structure
Structure for 2-Methoxyphenylacetic acid
Calculated Properties
- Solubility (ALOGPS)
- 2.24e+00 g/l
- LogS (ALOGPS)
- -1.87
- LogP (ALOGPS)
- 1.67
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 3
- Polar Surface Area
- 46.53
- Refractivity
- 43.8288
- Polarizability
- 16.717943661534882
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -4.836547743502821
- pKa (strongest acidic)
- 4.11800146198128
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 7134
- Chemistry Dashboard
- DTXSID0059083
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Phenolic acid metabolites
- Sub-class
- Phenylacetic acids
Taxonomy of its Precursor(s)
| Precursor | Family | Class | Sub-class | |
|---|---|---|---|---|
| Quercetin | Polyphenols | Flavonoids | Flavonols | Show Precursor |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Phenol ethers
- Super-class
- Benzenoids
- Sub-class
- Anisoles
- Direct Parent Name
- Anisoles
- Alternative Parent Names
- ["Alkyl aryl ethers", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Methoxybenzenes", "Monocarboxylic acids and derivatives", "Organic oxides", "Phenoxy compounds"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenoxy compound"]
Spectra
No spectra information available
Food Sources
No food source information available
Food Sources of its Precursor(s)
| Precursor | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Quercetin | American cranberry | Fruit, Berries | Publications | Show | |
| Quercetin | Apple | Fruit, Pomes | Publications | Show | |
| Quercetin | Apple juice | Beverages, Non-alcoholic | Publications | Show | |
| Quercetin | Black tea | Teas and herbal teas | Publications | Show | |
| Quercetin | Blackberry | Fruit, Berries | Publications | Show | |
| Quercetin | Broccoli | Vegetables, Cabbages | Publications | Show | |
| Quercetin | Cherry tomato | Vegetables, Fruit vegetables | Publications | Show | |
| Quercetin | European cranberry | Fruit, Berries | Publications | Show | |
| Quercetin | Green tea | Teas and herbal teas | Publications | Show | |
| Quercetin | Lettuce | Vegetables, Leaf vegetables | Publications | Show | |
| Quercetin | Onion | Vegetables, Onion-family | Publications | Show | |
| Quercetin | Orange juice | Beverages, Non-alcoholic | Publications | Show | |
| Quercetin | Parsnip | Vegetables, Root vegetables | Publications | Show | |
| Quercetin | Tomato | Vegetables, Fruit vegetables | Publications | Show |
Metabolism
| Precursor | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Quercetin | 2-Methoxyphenylacetic acid | human | urine | gut microbiota metabolite | Not Available | Not Available | Not Available | C9H10O3 | 166.062994182 | Publications |
Inter-Individual Variations Metabolism
No inter-individual variations available