Dihydroperillic acid glucuronide (cis-)
Showing entry for Dihydroperillic acid glucuronide (cis-)
Identification
- PhytoHub ID
- PHUB001003
- Name
- Dihydroperillic acid glucuronide (cis-)
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 344.36
- Monoisotopic Mass
- 344.147117733
- Chemical Formula
- C16H24O8
- IUPAC Name
- 4,5,6-trihydroxy-2-[(1r,4r)-4-(prop-1-en-2-yl)cyclohexanecarbonyloxy]oxane-3-carboxylic acid
- InChI Key
- VHFLDVUTUUPFHN-OCSVBGQESA-N
- InChI Identifier
InChI=1S/C16H24O8/c1-7(2)8-3-5-9(6-4-8)14(21)23-16-10(13(19)20)11(17)12(18)15(22)24-16/h8-12,15-18,22H,1,3-6H2,2H3,(H,19,20)/t8-,9-,10?,11?,12?,15?,16?
- SMILES
CC(=C)[[email protected]]1CC[[email protected]@H](CC1)C(=O)OC1OC(O)C(O)C(O)C1C(O)=O
- Structure
Structure for Dihydroperillic acid glucuronide (cis-)
Calculated Properties
- Solubility (ALOGPS)
- 1.81e+01 g/l
- LogS (ALOGPS)
- -1.28
- LogP (ALOGPS)
- 0.01
- Hydrogen Acceptors
- 7
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 5
- Polar Surface Area
- 133.52
- Refractivity
- 79.6986
- Polarizability
- 34.99995471055118
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.5067815101428494
- pKa (strongest acidic)
- 3.83199102962359
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
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 | Origin | Formula | Monoisotopic mass | |||
|---|---|---|---|---|---|---|---|---|---|
| Limonene | Dihydroperillic acid glucuronide (cis-) | human | urine | Not Available | C16H24O8 | 344.147117733 | Publications |