Dihydroperillic acid glucuronide (trans-)
Showing entry for Dihydroperillic acid glucuronide (trans-)
Identification
- PhytoHub ID
- PHUB001002
- Name
- Dihydroperillic acid glucuronide (trans-)
- Systematic Name
- E-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
- 3,4,5-trihydroxy-6-[(1s,4s)-4-(prop-1-en-2-yl)cyclohexanecarbonyloxy]oxane-2-carboxylic acid
- InChI Key
- SOFCHPTZCVYNEZ-GBZOVYLJSA-N
- InChI Identifier
InChI=1S/C16H24O8/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/h8-13,16-19H,1,3-6H2,2H3,(H,20,21)/t8-,9+,10?,11?,12?,13?,16?
- SMILES
CC(=C)[C@H]1CC[C@H](CC1)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O
- Structure
Structure for Dihydroperillic acid glucuronide (trans-)
Calculated Properties
- Solubility (ALOGPS)
- 1.82e+01 g/l
- LogS (ALOGPS)
- -1.28
- LogP (ALOGPS)
- 0.00
- Hydrogen Acceptors
- 7
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 5
- Polar Surface Area
- 133.52
- Refractivity
- 79.62019999999998
- Polarizability
- 34.540194374844354
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.6868986916885658
- pKa (strongest acidic)
- 3.4382814121157828
- 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
- Terpene glycosides
- Direct Parent Name
- Terpene glycosides
- Alternative Parent Names
- ["Acetals", "Beta hydroxy acids and derivatives", "Carbonyl compounds", "Carboxylic acid esters", "Carboxylic acids", "Dicarboxylic acids and derivatives", "Hydrocarbon derivatives", "Menthane monoterpenoids", "Monocyclic monoterpenoids", "Monosaccharides", "O-glucuronides", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Polyols", "Pyrans", "Secondary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-o-glucuronide", "Acetal", "Alcohol", "Aliphatic heteromonocyclic compound", "Beta-hydroxy acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Carboxylic acid ester", "Dicarboxylic acid or derivatives", "Glucuronic acid or derivatives", "Hydrocarbon derivative", "Hydroxy acid", "Monocyclic monoterpenoid", "Monosaccharide", "Monoterpenoid", "O-glucuronide", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "P-menthane monoterpenoid", "Polyol", "Pyran", "Secondary alcohol", "Terpene glycoside"]
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 (trans-) | human mouse | urine | Not Available | Not Available | Not Available | Not Available | C16H24O8 | 344.147117733 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|