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

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

Taxonomy as Metabolite

Family
Terpenoid metabolites
Class
Monoterpenoid metabolites
Sub-class
Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
CareneTerpenoidsMonoterpenoidsNot AvailableShow 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 PhytochemicalFood SourceFood Source Group
CareneGrape wineBeverages, Alcoholic PublicationsShow
CareneMandarin orange (Clementine, Tangerine)Fruit, Citrus PublicationsShow
CarenePepperHerbs and Spices PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Carene 3-carene-9,10-dicarboxylic acidrabbiturineNot AvailableNot AvailableNot AvailableNot AvailableC10H12O4196.073558866 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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