Perillic acid glucuronide
Showing entry for Perillic acid glucuronide
Identification
- PhytoHub ID
- PHUB000997
- Name
- Perillic acid glucuronide
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 342.344
- Monoisotopic Mass
- 342.131467668
- Chemical Formula
- C16H22O8
- IUPAC Name
- 3,4,5-trihydroxy-6-[4-(prop-1-en-2-yl)cyclohex-1-ene-1-carbonyloxy]oxane-2-carboxylic acid
- InChI Key
- FHTHLGGWYHOQOW-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C16H22O8/c1-7(2)8-3-5-9(6-4-8)15(22)24-16-12(19)10(17)11(18)13(23-16)14(20)21/h5,8,10-13,16-19H,1,3-4,6H2,2H3,(H,20,21)
- SMILES
CC(=C)C1CCC(=CC1)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.63e+01 g/l
- LogS (ALOGPS)
- -1.32
- LogP (ALOGPS)
- 0.05
- Hydrogen Acceptors
- 7
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 5
- Polar Surface Area
- 133.52
- Refractivity
- 80.4961
- Polarizability
- 34.645919799811494
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.686906430451401
- pKa (strongest acidic)
- 3.399599857314647
External Links
No external links
Precursor Taxonomy
| Precursor | Family | Class | Sub-class | |
|---|---|---|---|---|
| Limonene | 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 | |
| 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 | |||
|---|---|---|---|---|---|---|
| Limonene | Perillic acid glucuronide | human rabbit rat | urine | Publications |
Perillic acid glucuronide