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
IWWQJAJFNWJUSK-QRZJFXGINA-N
InChI Identifier
InChI=1/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?/s2
SMILES
CC1=CC[[email protected]@H]2[[email protected]](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
Terpenoids
Class
Monoterpenoids
Sub-class
Not Available

Taxonomy of its Precursor(s)

PrecursorFamilyClassSub-class
CareneTerpenoidsMonoterpenoidsNot AvailableShow Precursor

Spectra

No spectra information available

Food Sources

No food source information available

Food Sources of its Precursor(s)

PrecursorFood SourceFood Source Group
CareneGrape wineBeverages, Alcoholic PublicationsShow
CareneMandarin orange (Clementine, Tangerine)Fruit, Citrus PublicationsShow
CarenePepperHerbs and Spices PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Carene 3-Carene-9-carboxylic acidrabbiturineNot AvailableNot AvailableNot AvailableNot AvailableC10H14O2166.099379691 Publications

Inter-Individual Variations Metabolism

No inter-individual variations available

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