3-(3'-Hydroxy-4'-methoxyphenyl)hydracrylic acid
Showing entry for 3-(3'-Hydroxy-4'-methoxyphenyl)hydracrylic acid
Identification
- PhytoHub ID
- PHUB001069
- Name
- 3-(3'-Hydroxy-4'-methoxyphenyl)hydracrylic acid
- Systematic Name
- (R/S)-3-hydroxy-3-(3'-hydroxy-4'-methoxyphenyl)propanoic acid
- Synonyms
- 3-(3-hydroxy-4-methoxyphenyl)-3-hydroxypropanoic acid
- 3-(3-hydroxy-4-methoxyphenyl)-3-hydroxypropionic acid
- 3-(3-hydroxy-4-methoxyphenyl)hydracrylic acid
- 3-(3'-hydroxy-4'-methoxyphenyl)-3-hydroxypropanoic acid
- 3-Hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid
- 3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propionic acid
- 3-hydroxy-3-(3'-hydroxy-4'-methoxyphenyl)propanoic acid
- CAS Number
- 28030-22-0
- Average Mass
- 212.201
- Monoisotopic Mass
- 212.068473486
- Chemical Formula
- C10H12O5
- IUPAC Name
- 3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid
- InChI Key
- XMIIGOLPHOKFCH-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C10H12O5/c1-15-9-3-2-6(4-8(9)12)7(11)5-10(13)14/h2-4,7,11-12H,5H2,1H3,(H,13,14)
- SMILES
COC1=C(O)C=C(C=C1)C(O)CC(O)=O
- Structure
Structure for 3-(3'-Hydroxy-4'-methoxyphenyl)hydracrylic acid
Calculated Properties
- Solubility (ALOGPS)
- 3.51e+00 g/l
- LogS (ALOGPS)
- -1.78
- LogP (ALOGPS)
- 0.95
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 4
- Polar Surface Area
- 86.99000000000001
- Refractivity
- 51.772200000000005
- Polarizability
- 20.7289499905161
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.15899834360521
- pKa (strongest acidic)
- 3.740561928358517
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
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 | |
|---|---|---|---|---|
| Hesperidin | Polyphenols | Flavonoids | Flavanones | Show Food Phytochemical |
| 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)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Hesperidin | Grapefruit juice | Beverages, Non-alcoholic | Publications | Show | |
| Hesperidin | Orange juice | Beverages, Non-alcoholic | Publications | Show | |
| Hesperidin | Sweet orange | Fruit, Citrus | 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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Hesperidin | 3-(3'-Hydroxy-4'-methoxyphenyl)hydracrylic acid | human | urine (major) | gut microbiota metabolite | Not Available | Not Available | Not Available | C10H12O5 | 212.068473486 | Publications | |||
| Orange flavanones | 3-(3'-Hydroxy-4'-methoxyphenyl)hydracrylic acid | human | plasma, urine | host-gut microbiota co-metabolite | 5h-8h | 20-50 nmol/L | 5-10% | C10H12O5 | 212.068473486 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|