Dihydroperillic acid glucuronide (cis-)
Showing entry for Dihydroperillic acid glucuronide (cis-)
Identification
- PhytoHub ID
- PHUB001003
- Name
- Dihydroperillic acid glucuronide (cis-)
- Systematic Name
- Z-p-menth-8-en-7-oic acid glucuronide
- 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)[C@H]1CC[C@@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
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 | |
|---|---|---|---|---|
| Limonene | Terpenoids | Monoterpenoids | Not Available | Show Food Phytochemical |
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", "Acetals", "Beta hydroxy acids and derivatives", "Carbonyl compounds", "Carboxylic acid esters", "Carboxylic acids", "Dicarboxylic acids and derivatives", "Hemiacetals", "Hydrocarbon derivatives", "Monocyclic monoterpenoids", "Monosaccharides", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Secondary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1,2-diol", "Acetal", "Alcohol", "Aliphatic heteromonocyclic compound", "Beta-hydroxy acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Carboxylic acid ester", "Dicarboxylic acid or derivatives", "Hemiacetal", "Hydrocarbon derivative", "Hydroxy acid", "Monocyclic monoterpenoid", "Monosaccharide", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "P-menthane monoterpenoid", "Polyol", "Secondary alcohol"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Technology | Ion Mode | Collision Energy | View | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 10V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 20V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 40V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 10V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 20V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 40V | View Spectrum |
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Limonene | Apple | Fruit, Pomes | Publications | Show | |
| Limonene | Dill | Herbs and Spices | Show | ||
| Limonene | Ginseng | Herbs and Spices | Publications | 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 | Mint | Herbs and Spices | Publications | Show | |
| Limonene | Nutmeg | Herbs and Spices | Show | ||
| Limonene | Orange juice | Beverages, Non-alcoholic | Publications | Show | |
| Limonene | Pepper | Herbs and Spices | Show | ||
| Limonene | Peppermint | Herbs and Spices | Publications | Show | |
| Limonene | Star anise | Herbs and Spices | Publications | Show | |
| Limonene | Sweet orange | Fruit, Citrus | 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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Limonene | Dihydroperillic acid glucuronide (cis-) | human | urine | Not Available | Not Available | Not Available | Not Available | C16H24O8 | 344.147117733 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|