3-carene-9,10-dicarboxylic acid
Showing entry for 3-carene-9,10-dicarboxylic acid
Identification
- PhytoHub ID
- PHUB000968
- Name
- 3-carene-9,10-dicarboxylic acid
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 196.202
- Monoisotopic Mass
- 196.073558866
- Chemical Formula
- C10H12O4
- IUPAC Name
- (1S,6R)-3-methylbicyclo[4.1.0]hept-3-ene-7,7-dicarboxylic acid
- InChI Key
- GOWUAPWJOOLHSA-HHCGNCNQSA-N
- InChI Identifier
InChI=1S/C10H12O4/c1-5-2-3-6-7(4-5)10(6,8(11)12)9(13)14/h2,6-7H,3-4H2,1H3,(H,11,12)(H,13,14)/t6-,7+/m1/s1
- SMILES
CC1=CC[C@@H]2[C@H](C1)C2(C(O)=O)C(O)=O
- Structure
Structure for 3-carene-9,10-dicarboxylic acid
Calculated Properties
- Solubility (ALOGPS)
- 2.17e+01 g/l
- LogS (ALOGPS)
- -0.96
- LogP (ALOGPS)
- 1.20
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 2
- Polar Surface Area
- 74.6
- Refractivity
- 48.15670000000001
- Polarizability
- 19.11192178658193
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- 2.4978527349609934
- 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 | |
|---|---|---|---|---|
| Carene | Terpenoids | Monoterpenoids | Not Available | Show Food Phytochemical |
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
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-9,10-dicarboxylic acid | rabbit | urine | Not Available | Not Available | Not Available | Not Available | C10H12O4 | 196.073558866 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|