Limonene-8,9-diol
Showing entry for Limonene-8,9-diol
Identification
- PhytoHub ID
- PHUB000991
- Name
- Limonene-8,9-diol
- Systematic Name
- Not Available
- Synonyms
- 2-(4-methylcyclohex-3-en-1-yl)prop-1-ene-1,3-diol
- Uroterpenol
- CAS Number
- Not Available
- Average Mass
- 170.252
- Monoisotopic Mass
- 170.13067982
- Chemical Formula
- C10H18O2
- IUPAC Name
- 2-(4-methylcyclohex-3-en-1-yl)propane-1,2-diol
- InChI Key
- ZJALAEQNHJQSTN-UHFFFAOYNA-N
- InChI Identifier
InChI=1/C10H18O2/c1-8-3-5-9(6-4-8)10(2,12)7-11/h3,9,11-12H,4-7H2,1-2H3
- SMILES
CC1=CCC(CC1)C(C)(O)CO
- Structure
Structure for Limonene-8,9-diol
Calculated Properties
- Solubility (ALOGPS)
- 1.68e+01 g/l
- LogS (ALOGPS)
- -1.01
- LogP (ALOGPS)
- 1.54
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 2
- Polar Surface Area
- 40.46
- Refractivity
- 50.005599999999994
- Polarizability
- 20.026763988619226
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.0717693617306594
- pKa (strongest acidic)
- 13.865555775118555
- 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 |
| Myrcene | Terpenoids | Monoterpenoids | Not Available | Show Precursor |
Spectra
No spectra information available
Food Sources
| Precursor | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Limonene | Apple | Fruit, Pomes | Publications | Show | |
| Myrcene | Apple | Fruit, Pomes | Publications | Show | |
| Limonene | Dill | Herbs and Spices | Show | ||
| Limonene | Grape | Fruit, Berries | Publications | Show | |
| Myrcene | Grape | Fruit, Berries | Publications | Show | |
| Limonene | Grape wine | Beverages, Alcoholic | Publications | Show | |
| Myrcene | Grape wine | Beverages, Alcoholic | Publications | Show | |
| Limonene | Lemon | Fruit, Citrus | Publications | Show | |
| Limonene | Mandarin orange (Clementine, Tangerine) | Fruit, Citrus | Publications | Show | |
| Myrcene | Mandarin orange (Clementine, Tangerine) | Fruit, Citrus | Publications | Show | |
| Limonene | Nutmeg | Herbs and Spices | Show | ||
| Limonene | Orange juice | Beverages, Non-alcoholic | Publications | Show | |
| Myrcene | Parsley | Herbs and Spices | 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-8,9-diol | dog human rabbit rat | plasma, urine | Not Available | Not Available | Not Available | C10H18O2 | 170.13067982 | Publications | ||||
| Myrcene | Limonene-8,9-diol | rabbit | urine | Not Available | Not Available | Not Available | C10H18O2 | 170.13067982 | Publications |
Inter-Individual Variations Metabolism
No inter-individual variations available