2-(4-hydroxymethyl-2-hydroxyphenyl)propan-1-ol
Showing entry for 2-(4-hydroxymethyl-2-hydroxyphenyl)propan-1-ol
Identification
- PhytoHub ID
- PHUB001829
- Name
- 2-(4-hydroxymethyl-2-hydroxyphenyl)propan-1-ol
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 182.219
- Monoisotopic Mass
- 182.094294311
- Chemical Formula
- C10H14O3
- IUPAC Name
- 5-(hydroxymethyl)-2-(1-hydroxypropan-2-yl)phenol
- InChI Key
- QOHXGIFTUIWUKS-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C10H14O3/c1-7(5-11)9-3-2-8(6-12)4-10(9)13/h2-4,7,11-13H,5-6H2,1H3
- SMILES
CC(CO)C1=CC=C(CO)C=C1O
- Structure
Structure for 2-(4-hydroxymethyl-2-hydroxyphenyl)propan-1-ol
Calculated Properties
- Solubility (ALOGPS)
- 4.37e+00 g/l
- LogS (ALOGPS)
- -1.62
- LogP (ALOGPS)
- 0.58
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 3
- Polar Surface Area
- 60.69
- Refractivity
- 50.89730000000001
- Polarizability
- 19.680850397972755
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.6609304192661005
- pKa (strongest acidic)
- 9.718017994415339
- 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 |
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 | |||
|---|---|---|---|---|---|
| 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 | 2-(4-hydroxymethyl-2-hydroxyphenyl)propan-1-ol | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C10H14O3 | 182.094294311 |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|