3-(3'-Methoxy-4'-hydroxyphenyl)hydracrylic acid
Showing entry for 3-(3'-Methoxy-4'-hydroxyphenyl)hydracrylic acid
Identification
- PhytoHub ID
- PHUB001332
- Name
- 3-(3'-Methoxy-4'-hydroxyphenyl)hydracrylic acid
- Systematic Name
- 3-(3'-Methoxy-4'-hydroxyphenyl)hydracrylic acid
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 212.201
- Monoisotopic Mass
- 212.068473486
- Chemical Formula
- C10H12O5
- IUPAC Name
- 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
- InChI Key
- ABTZMSOARGMKMK-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C10H12O5/c1-15-9-4-6(2-3-7(9)11)8(12)5-10(13)14/h2-4,8,11-12H,5H2,1H3,(H,13,14)
- SMILES
COC1=C(O)C=CC(=C1)C(O)CC(O)=O
- Structure
Structure for 3-(3'-Methoxy-4'-hydroxyphenyl)hydracrylic acid
Calculated Properties
- Solubility (ALOGPS)
- 3.34e+00 g/l
- LogS (ALOGPS)
- -1.80
- LogP (ALOGPS)
- 0.97
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 4
- Polar Surface Area
- 86.99000000000001
- Refractivity
- 51.772200000000005
- Polarizability
- 20.32315011230402
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.1595126978225747
- pKa (strongest acidic)
- 3.7405664628653024
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 24871597
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Phenolic acid metabolites
- Sub-class
- Phenylpropanoic acids
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Orange flavanones | Polyphenols | Flavonoids | Flavanones | Show Food Phytochemical |
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
No food source information available of its precursor(s)
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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Orange flavanones | 3-(3'-Methoxy-4'-hydroxyphenyl)hydracrylic acid | human | urine | gut microbiota metabolite | Not Available | Not Available | Not Available | C10H12O5 | 212.068473486 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|