Tolyl-alpha-hydroxylpropionic acid (alpha-)
Showing entry for Tolyl-alpha-hydroxylpropionic acid (alpha-)
Identification
- PhytoHub ID
- PHUB000984
- Name
- Tolyl-alpha-hydroxylpropionic acid (alpha-)
- 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-hydroxy-2-(4-methylphenyl)propanoic acid
- InChI Key
- SPMMMKHRSINRIN-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C10H12O3/c1-7-3-5-8(6-4-7)10(2,13)9(11)12/h3-6,13H,1-2H3,(H,11,12)
- SMILES
CC1=CC=C(C=C1)C(C)(O)C(O)=O
- Structure
Structure for Tolyl-alpha-hydroxylpropionic acid (alpha-)
Calculated Properties
- Solubility (ALOGPS)
- 8.01e+00 g/l
- LogS (ALOGPS)
- -1.35
- LogP (ALOGPS)
- 1.26
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 2
- Polar Surface Area
- 57.53
- Refractivity
- 48.4583
- Polarizability
- 18.683524311623493
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -4.140831285645276
- pKa (strongest acidic)
- 3.9484193352191217
- 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
- Terpenoid metabolites
- Class
- Monoterpenoid metabolites
- Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Cymene-p | 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 | |||
|---|---|---|---|---|---|
| Cymene-p | Common thyme | Herbs and Spices | Publications | Show | |
| Cymene-p | Grape wine | Beverages, Alcoholic | 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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Cymene-p | Tolyl-alpha-hydroxylpropionic acid (alpha-) | rabbit | urine | unknown | Not Available | Not Available | Not Available | C10H12O3 | 180.078644246 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|