3'-Methoxy-4'-hydroxyphenylacetic acid
Showing entry for 3'-Methoxy-4'-hydroxyphenylacetic acid
Identification
- PhytoHub ID
- PHUB001920
- Name
- 3'-Methoxy-4'-hydroxyphenylacetic acid
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 182.175
- Monoisotopic Mass
- 182.057908802
- Chemical Formula
- C9H10O4
- IUPAC Name
- 2-(4-hydroxy-3-methoxyphenyl)acetic acid
- InChI Key
- QRMZSPFSDQBLIX-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)
- SMILES
COC1=CC(CC(O)=O)=CC=C1O
- Structure
Structure for 3'-Methoxy-4'-hydroxyphenylacetic acid
Calculated Properties
- Solubility (ALOGPS)
- 2.72e+00 g/l
- LogS (ALOGPS)
- -1.83
- LogP (ALOGPS)
- 1.02
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 3
- Polar Surface Area
- 66.76
- Refractivity
- 45.8097
- Polarizability
- 17.727249614926905
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -4.892538176084046
- pKa (strongest acidic)
- 3.7448569898637887
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PeakForestCompound
- 000479
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 | |
|---|---|---|---|---|
| Caffeic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Precursor |
| Orange flavanones | Polyphenols | Flavonoids | Flavanones | Show Precursor |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Phenols
- Super-class
- Benzenoids
- Sub-class
- Methoxyphenols
- Direct Parent Name
- Methoxyphenols
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Methoxybenzenes", "Monocarboxylic acids and derivatives", "Organic oxides", "Phenoxy compounds"]
- External Descriptor Annotations
- ["monocarboxylic acid", "monomethoxybenzene", "phenols"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Methoxyphenol", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol ether", "Phenoxy compound"]
Spectra from Online Resources
No spectra information available
Food Sources
No food source information available
Food Sources of its Precursor(s)
Metabolism
| Precursor | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Caffeic acid | 3'-Methoxy-4'-hydroxyphenylacetic acid | human | Not Available | Not Available | Not Available | Not Available | Not Available | C9H10O4 | 182.057908802 | Publications | |||
| Orange flavanones | 3'-Methoxy-4'-hydroxyphenylacetic acid | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | 1-5% | C9H10O4 | 182.057908802 | Detailed Intervention Studies | Publications |
Inter-Individual Variations Metabolism
No data on inter-individual variations available