3-Carene-9-carboxylic acid
Showing entry for 3-Carene-9-carboxylic acid
Identification
- PhytoHub ID
- PHUB000967
- Name
- 3-Carene-9-carboxylic 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
- (1S,6R)-3,7-dimethylbicyclo[4.1.0]hept-3-ene-7-carboxylic acid
- InChI Key
- XADPDVMQMMJJHT-RQJHMYQMSA-N
- InChI Identifier
InChI=1S/C10H14O2/c1-6-3-4-7-8(5-6)10(7,2)9(11)12/h3,7-8H,4-5H2,1-2H3,(H,11,12)/t7-,8+,10?/m1/s1
- SMILES
CC1=CC[C@@H]2[C@H](C1)C2(C)C(O)=O
- Structure
Structure for 3-Carene-9-carboxylic acid
Calculated Properties
- Solubility (ALOGPS)
- 4.51e+00 g/l
- LogS (ALOGPS)
- -1.57
- LogP (ALOGPS)
- 2.30
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 1
- Polar Surface Area
- 37.3
- Refractivity
- 46.4395
- Polarizability
- 18.341117311800815
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- 4.682009305908491
- Number of Rings
- 2
- 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 | |
|---|---|---|---|---|
| Carene | Terpenoids | Monoterpenoids | Not Available | Show Food Phytochemical |
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 | |||
|---|---|---|---|---|---|
| Carene | Grape wine | Beverages, Alcoholic | Publications | Show | |
| Carene | Mandarin orange (Clementine, Tangerine) | Fruit, Citrus | Publications | Show | |
| Carene | Pepper | 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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Carene | 3-Carene-9-carboxylic 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 |
|---|