Identification

PhytoHub ID
PHUB000969
Name
3-caren-10-ol-9-carboxylic acid
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
182.219
Monoisotopic Mass
182.094294311
Chemical Formula
C10H14O3
IUPAC Name
(1S,6R)-7-(hydroxymethyl)-3-methylbicyclo[4.1.0]hept-3-ene-7-carboxylic acid
InChI Key
GOWUAPWJOOLHSA-QRZJFXGINA-N
InChI Identifier
InChI=1/C10H14O3/c1-6-2-3-7-8(4-6)10(7,5-11)9(12)13/h2,7-8,11H,3-5H2,1H3,(H,12,13)/t7-,8+,10?/s2
SMILES
CC1=CC[[email protected]@H]2[[email protected]](C1)C2(CO)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
7.44e+00 g/l
LogS (ALOGPS)
-1.39
LogP (ALOGPS)
0.87
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
2
Polar Surface Area
57.53
Refractivity
48.214200000000005
Polarizability
19.207356378230127
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-2.8613416177507114
pKa (strongest acidic)
4.415595244770509
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
Terpenoids
Class
Monoterpenoids
Sub-class
Not Available

Taxonomy of its Precursor(s)

PrecursorFamilyClassSub-class
CareneTerpenoidsMonoterpenoidsNot AvailableShow Precursor

Spectra

No spectra information available

Food Sources

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-caren-10-ol-9-carboxylic acidrabbiturineNot AvailableNot AvailableNot AvailableC10H14O3182.094294311 Publications

Inter-Individual Variations Metabolism

No inter-individual variations available

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