3-hydroxy-4-(1-methylethyl)benzoic acid
Showing entry for 3-hydroxy-4-(1-methylethyl)benzoic acid
Identification
- PhytoHub ID
- PHUB001828
- Name
- 3-hydroxy-4-(1-methylethyl)benzoic 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
- 3-hydroxy-4-(propan-2-yl)benzoic acid
- InChI Key
- GBNCQQKBWZJIGX-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C10H12O3/c1-6(2)8-4-3-7(10(12)13)5-9(8)11/h3-6,11H,1-2H3,(H,12,13)
- SMILES
CC(C)C1=CC=C(C=C1O)C(O)=O
- Structure
Structure for 3-hydroxy-4-(1-methylethyl)benzoic acid
Calculated Properties
- Solubility (ALOGPS)
- 8.69e-01 g/l
- LogS (ALOGPS)
- -2.32
- LogP (ALOGPS)
- 2.58
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 2
- Polar Surface Area
- 57.53
- Refractivity
- 49.4859
- Polarizability
- 18.90854286432525
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -5.7602799448754265
- pKa (strongest acidic)
- 4.033829342914916
- 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 | |
|---|---|---|---|---|
| Thymol | Terpenoids | Monoterpenoids | Not Available | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Prenol lipids
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Monoterpenoids
- Direct Parent Name
- Aromatic monoterpenoids
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Benzoic acids", "Benzoyl derivatives", "Carboxylic acids", "Cumenes", "Hydrocarbon derivatives", "Hydroxybenzoic acid derivatives", "Monocarboxylic acids and derivatives", "Monocyclic monoterpenoids", "Organic oxides", "Organooxygen compounds", "Phenylpropanes"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Aromatic monoterpenoid", "Benzenoid", "Benzoic acid", "Benzoic acid or derivatives", "Benzoyl", "Carboxylic acid", "Carboxylic acid derivative", "Cumene", "Hydrocarbon derivative", "Hydroxybenzoic acid", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Monocyclic monoterpenoid", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "P-cymene", "Phenol", "Phenylpropane"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (133.0647913,1.912199522);(135.0804414,15.19727425);(137.0960915,2.099214271);(139.0389705,1.353878633);(163.075356,35.48241158);(181.0859207,37.76573496) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (39.02292652,1.112558557);(41.03857658,1.283535185);(43.05422664,2.543655124);(57.06987671,1.107935998);(95.04914126,2.483418234);(121.0284058,3.374368239);(123.0440559,2.964655149);(133.0647913,2.718971658);(135.0804414,21.42104898);(137.0960915,3.202794349);(139.0389705,2.526558565);(163.075356,26.15294885);(181.0859207,10.21202778) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03857658,1.62031382);(49.00727645,2.031348383);(51.02292652,2.464145867);(57.06987671,1.468049342);(65.03857658,2.709341222);(67.05422664,1.610167444);(79.05422664,1.564871144);(81.06987671,2.440038874);(93.06987671,1.868494406);(103.0542266,2.965651297);(105.0334912,1.367083171);(105.0698767,9.915494008);(107.0491413,1.813365483);(107.0855268,6.912874769);(109.0647913,3.361074919);(117.0334912,1.319995009);(117.0698767,4.704624852);(119.0491413,3.741623154);(121.0647913,3.243423039);(133.0647913,4.752160829);(135.0804414,11.24186931);(145.0647913,1.479263769);(147.0440559,1.694651219);(163.075356,4.09991176) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (117.0709739,0.6253093845);(133.0658885,0.6781303581);(135.0815386,26.1207735);(151.0764532,0.5696126325);(161.0608031,5.805371573);(179.0713678,64.61285203) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (117.0709739,2.680479781);(133.0658885,2.751657119);(135.0815386,44.8973464);(151.0764532,1.626384975);(161.0608031,7.3938269);(179.0713678,29.78619637) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (44.99820285,5.278860386);(67.0553238,3.053338251);(81.07097387,1.931646621);(89.03967374,1.393404173);(91.0553238,1.744831631);(93.03458836,5.773631537);(93.07097387,1.552557652);(105.0709739,3.5268055);(107.0866239,3.004447232);(109.0658885,6.937485251);(117.0345884,1.376846676);(117.0709739,5.065842152);(119.0502384,8.354718324);(133.0658885,4.206660314);(135.0815386,16.91157445);(145.029503,1.453102447);(161.0608031,4.181287513);(163.0400677,1.346754813);(179.0713678,3.228697647) |
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Thymol | Common oregano | Herbs and Spices | Publications | Show | |
| Thymol | Common thyme | Herbs and Spices | Publications | Show | |
| Thymol | Nigella (Nigella sativa) | 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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Thymol | 3-hydroxy-4-(1-methylethyl)benzoic 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 |
|---|