metabolite

Showing entry for Cuminaldehyde metabolite 3

Identification

PhytoHub ID
PHUB000978
Name
Cuminaldehyde metabolite 3
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
180.203
Monoisotopic Mass
180.078644246
Chemical Formula
C10H12O3
IUPAC Name
4-(1-hydroxypropan-2-yl)benzoic acid
InChI Key
ZHJJCJKDNFTHKD-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H12O3/c1-7(6-11)8-2-4-9(5-3-8)10(12)13/h2-5,7,11H,6H2,1H3,(H,12,13)
SMILES
CC(CO)C1=CC=C(C=C1)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.17e+00 g/l
LogS (ALOGPS)
-2.19
LogP (ALOGPS)
1.60
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
3
Polar Surface Area
57.53
Refractivity
49.356700000000004
Polarizability
18.928048082293326
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-2.6542970577888534
pKa (strongest acidic)
4.1840100329026475
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
CuminaldehydeTerpenoidsMonoterpenoidsNot 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
CuminaldehydeCuminHerbs and Spices PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Cuminaldehyde Cuminaldehyde metabolite 3rabbiturineNot AvailableNot AvailableNot AvailableNot AvailableC10H12O3180.078644246 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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