metabolite

Showing entry for Carvonic acid

Identification

PhytoHub ID
PHUB000973
Name
Carvonic acid
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
180.203
Monoisotopic Mass
180.078644246
Chemical Formula
C10H12O3
IUPAC Name
2-(4-methyl-5-oxocyclohex-3-en-1-yl)prop-2-enoic acid
InChI Key
WBPNIFAWLPCWGX-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H12O3/c1-6-3-4-8(5-9(6)11)7(2)10(12)13/h3,8H,2,4-5H2,1H3,(H,12,13)
SMILES
CC1=CCC(CC1=O)C(=C)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.73e+00 g/l
LogS (ALOGPS)
-1.50
LogP (ALOGPS)
1.53
Hydrogen Acceptors
3
Hydrogen Donors
1
Rotatable Bond Count
2
Polar Surface Area
54.37
Refractivity
48.8907
Polarizability
18.697646952615337
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.659876550719069
pKa (strongest acidic)
4.379810950293259
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 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
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 Carvonic acidhumanurine (major)Not AvailableNot AvailableNot AvailableNot AvailableC10H12O3180.078644246 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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