metabolite

Showing entry for Dihydrocarvonic acid

Identification

PhytoHub ID
PHUB000974
Name
Dihydrocarvonic 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
2-(4-methyl-5-oxocyclohex-3-en-1-yl)propanoic acid
InChI Key
AOKPDATZUBLDMG-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H14O3/c1-6-3-4-8(5-9(6)11)7(2)10(12)13/h3,7-8H,4-5H2,1-2H3,(H,12,13)
SMILES
CC(C1CC=C(C)C(=O)C1)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
7.82e+00 g/l
LogS (ALOGPS)
-1.37
LogP (ALOGPS)
1.53
Hydrogen Acceptors
3
Hydrogen Donors
1
Rotatable Bond Count
2
Polar Surface Area
54.37
Refractivity
49.087300000000006
Polarizability
19.358190290987555
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.625224010572336
pKa (strongest acidic)
4.531897906838537
Number of Rings
1
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
CarvoneTerpenoidsMonoterpenoidsNot 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
CarvoneCarawayHerbs and Spices PublicationsShow
CarvoneDillHerbs and Spices PublicationsShow
CarvoneMandarin orange (Clementine, Tangerine)Fruit, Citrus PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Carvone Dihydrocarvonic acidhumanurine (major)Not AvailableNot AvailableNot AvailableNot AvailableC10H14O3182.094294311 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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