Limonene-1,2-diol
Showing entry for Limonene-1,2-diol
Identification
- PhytoHub ID
- PHUB000990
- Name
- Limonene-1,2-diol
- Systematic Name
- Not Available
- Synonyms
- (1S,2S,4R)-1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol
- CAS Number
- Not Available
- Average Mass
- 170.252
- Monoisotopic Mass
- 170.13067982
- Chemical Formula
- C10H18O2
- IUPAC Name
- (1S,2S,4R)-limonene-1,2-diol
- InChI Key
- WKZWTZTZWGWEGE-UTLUCORTSA-N
- InChI Identifier
InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3/t8-,9+,10+/m1/s1
- SMILES
CC(=C)[[email protected]@H]1CC[[email protected]](C)(O)[[email protected]@H](O)C1
- Structure
Structure for Limonene-1,2-diol
Calculated Properties
- Solubility (ALOGPS)
- 1.46e+01 g/l
- LogS (ALOGPS)
- -1.07
- LogP (ALOGPS)
- 1.11
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 1
- Polar Surface Area
- 40.46
- Refractivity
- 48.7509
- Polarizability
- 19.37220262788632
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.2077045612970774
- pKa (strongest acidic)
- 13.72647686245353
- 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
- Terpenoids
- Class
- Monoterpenoids
- Sub-class
- Not Available
Taxonomy of its Precursor(s)
| Precursor | Family | Class | Sub-class | |
|---|---|---|---|---|
| Limonene | Terpenoids | Monoterpenoids | Not Available | Show Precursor |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Prenol lipids
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Monoterpenoids
- Direct Parent Name
- Menthane monoterpenoids
- Alternative Parent Names
- ["1,2-diols", "Cyclic alcohols and derivatives", "Cyclohexanols", "Hydrocarbon derivatives", "Monocyclic monoterpenoids", "Tertiary alcohols"]
- External Descriptor Annotations
- ["Menthane monoterpenoids", "limonene monoterpenoid", "limonene-1,2-diol"]
- Substituent Names
- ["1,2-diol", "Alcohol", "Aliphatic homomonocyclic compound", "Cyclic alcohol", "Cyclohexanol", "Hydrocarbon derivative", "Monocyclic monoterpenoid", "Organic oxygen compound", "Organooxygen compound", "P-menthane monoterpenoid", "Secondary alcohol", "Tertiary alcohol"]
Spectra
No spectra information available
Food Sources
| Precursor | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Limonene | Apple | Fruit, Pomes | Publications | Show | |
| Limonene | Dill | Herbs and Spices | Show | ||
| Limonene | Grape | Fruit, Berries | Publications | Show | |
| Limonene | Grape wine | Beverages, Alcoholic | Publications | Show | |
| Limonene | Lemon | Fruit, Citrus | Publications | Show | |
| Limonene | Mandarin orange (Clementine, Tangerine) | Fruit, Citrus | Publications | Show | |
| Limonene | Nutmeg | Herbs and Spices | Show | ||
| Limonene | Orange juice | Beverages, Non-alcoholic | Publications | Show | |
| Limonene | Pepper | Herbs and Spices | Show | ||
| Limonene | Sweet orange | Fruit, Citrus | Publications | Show |
Metabolism
| Precursor | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Limonene | Limonene-1,2-diol | human rat | plasma | Not Available | Not Available | Not Available | C10H18O2 | 170.13067982 | Publications |
Inter-Individual Variations Metabolism
No inter-individual variations available