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

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

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 Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

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-carboxylic acidrabbiturineNot AvailableNot AvailableNot AvailableNot AvailableC10H14O2166.099379691 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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