metabolite

Showing entry for Cuminaldehyde metabolite 4

Identification

PhytoHub ID
PHUB000979
Name
Cuminaldehyde metabolite 4
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
194.186
Monoisotopic Mass
194.057908802
Chemical Formula
C10H10O4
IUPAC Name
4-(1-carboxyethyl)benzoic acid
InChI Key
OIGWAXDAPKFNCQ-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H10O4/c1-6(9(11)12)7-2-4-8(5-3-7)10(13)14/h2-6H,1H3,(H,11,12)(H,13,14)
SMILES
CC(C(O)=O)C1=CC=C(C=C1)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
9.10e-01 g/l
LogS (ALOGPS)
-2.33
LogP (ALOGPS)
1.69
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
3
Polar Surface Area
74.6
Refractivity
49.19630000000001
Polarizability
18.87306668841901
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
Not Available
pKa (strongest acidic)
3.5380042921992745
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 4rabbiturineNot AvailableNot AvailableNot AvailableNot AvailableC10H10O4194.057908802 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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