perillic acid methyl ester
Showing entry for perillic acid methyl ester
Identification
- PhytoHub ID
- PHUB002634
- Name
- perillic acid methyl ester
- Systematic Name
- methyl p-mentha-1,8-dien-7-carboxylate
- Synonyms
- p-mentha-1,8-dien-7-oic acid methyl ester
- CAS Number
- Not Available
- Average Mass
- 180.247
- Monoisotopic Mass
- 180.115029755
- Chemical Formula
- C11H16O2
- IUPAC Name
- methyl 4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylate
- InChI Key
- JMMLJZJUVKEVCK-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C11H16O2/c1-8(2)9-4-6-10(7-5-9)11(12)13-3/h6,9H,1,4-5,7H2,2-3H3
- SMILES
COC(=O)C1=CCC(CC1)C(C)=C
- Structure
Structure for perillic acid methyl ester
Calculated Properties
- Solubility (ALOGPS)
- 5.46e-01 g/l
- LogS (ALOGPS)
- -2.52
- LogP (ALOGPS)
- 3.27
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 3
- Polar Surface Area
- 26.3
- Refractivity
- 52.96660000000001
- Polarizability
- 20.83685096312436
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -6.844979338240392
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- Yes
- 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 |
Spectra from Online Resources
No spectra information available
Spectra from Phytohub
|
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 | perillic acid methyl ester | human | Not Available | unknown | Not Available | Not Available | Not Available | C11H16O2 | 180.115029755 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|