2-(3-Hydroxy-4-methylphenyl)propionic acid
Showing entry for 2-(3-Hydroxy-4-methylphenyl)propionic acid
Identification
- PhytoHub ID
- PHUB001791
- Name
- 2-(3-Hydroxy-4-methylphenyl)propionic acid
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 180.203
- Monoisotopic Mass
- 180.078644246
- Chemical Formula
- C10H12O3
- IUPAC Name
- 2-(3-hydroxy-4-methylphenyl)propanoic acid
- InChI Key
- FLJNIIPLPDDCKB-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C10H12O3/c1-6-3-4-8(5-9(6)11)7(2)10(12)13/h3-5,7,11H,1-2H3,(H,12,13)
- SMILES
CC(C(O)=O)C1=CC=C(C)C(O)=C1
- Structure
Structure for 2-(3-Hydroxy-4-methylphenyl)propionic acid
Calculated Properties
- Solubility (ALOGPS)
- 1.81e+00 g/l
- LogS (ALOGPS)
- -2.00
- LogP (ALOGPS)
- 1.69
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 2
- Polar Surface Area
- 57.53
- Refractivity
- 48.9622
- Polarizability
- 18.829056248821935
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -5.952663788237331
- pKa (strongest acidic)
- 4.243485206335493
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Metabolite
- Family
- Terpenoid metabolites
- Class
- Monoterpenoid metabolites
- Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Carvacrol | Terpenoids | Monoterpenoids | Not Available | 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 | |||
|---|---|---|---|---|---|
| Carvacrol | Common oregano | Herbs and Spices | Publications | Show | |
| Carvacrol | Common thyme | Herbs and Spices | Publications | Show | |
| Carvacrol | Hop marjoram | Herbs and Spices | Publications | Show | |
| Carvacrol | Nigella (Nigella sativa) | Herbs and Spices | Publications | Show | |
| Carvacrol | Summer savory | Herbs and Spices | Publications | Show | |
| Carvacrol | Sweet marjoram | Herbs and Spices | Publications | Show | |
| Carvacrol | Thyme (Thymus capitatus ) | Herbs and Spices | Publications | Show | |
| Carvacrol | Winter savory | Herbs and Spices | 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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Carvacrol | 2-(3-Hydroxy-4-methylphenyl)propionic acid | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C10H12O3 | 180.078644246 |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|