Myrtenic acid
Showing entry for Myrtenic acid
Identification
- PhytoHub ID
- PHUB001028
- Name
- Myrtenic acid
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 166.22
- Monoisotopic Mass
- 166.099379691
- Chemical Formula
- C10H14O2
- IUPAC Name
- 6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylic acid
- InChI Key
- XPHVDOXZJRTIMV-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C10H14O2/c1-10(2)6-3-4-7(9(11)12)8(10)5-6/h4,6,8H,3,5H2,1-2H3,(H,11,12)
- SMILES
CC1(C)C2CC1C(=CC2)C(O)=O
- Structure
Structure for Myrtenic acid
Calculated Properties
- Solubility (ALOGPS)
- 2.08e+00 g/l
- LogS (ALOGPS)
- -1.90
- LogP (ALOGPS)
- 2.49
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 1
- Polar Surface Area
- 37.3
- Refractivity
- 46.4395
- Polarizability
- 18.244396219629984
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- 4.6498950807843205
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- Yes
- MDDR-like Rule
- No
Taxonomy as Metabolite
- Family
- Terpenoids
- Class
- Monoterpenoids
- Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Pinene-alpha | 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
- Bicyclic monoterpenoids
- Alternative Parent Names
- ["Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides"]
- External Descriptor Annotations
- ["Bicyclic monoterpenoids", "Cyclic monoterpenes", "monoterpenoid"]
- Substituent Names
- ["Aliphatic homopolycyclic compound", "Bicyclic monoterpenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Pinane monoterpenoid"]
Spectra from Online Resources
No spectra information available
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Pinene-alpha | Mandarin orange (Clementine, Tangerine) | Fruit, Citrus | Publications | Show | |
| Pinene-alpha | Nutmeg | Herbs and Spices | Publications | Show | |
| Pinene-alpha | Orange juice | Beverages, Non-alcoholic | Publications | Show | |
| Pinene-alpha | Pepper | Herbs and Spices | Publications | Show | |
| Pinene-alpha | Peppermint | Herbs and Spices | Publications | Show | |
| Pinene-alpha | Star anise | Herbs and Spices | Publications | Show | |
| Pinene-alpha | Sweet bay | Herbs and Spices | 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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Pinene-alpha | Myrtenic acid | rabbit | urine | Not Available | Not Available | Not Available | Not Available | C10H14O2 | 166.099379691 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|