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
BCXGOEMKNZQHEG-UHFFFAOYNA-N
InChI Identifier
InChI=1/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

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
Terpenoids
Class
Monoterpenoids
Sub-class
Not Available

Taxonomy of its Precursor(s)

PrecursorFamilyClassSub-class
CuminaldehydeTerpenoidsMonoterpenoidsNot AvailableShow Precursor

Spectra

No spectra information available

Food Sources

No food source information available

Food Sources of its Precursor(s)

PrecursorFood SourceFood Source Group
CuminaldehydeCuminHerbs and Spices PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Cuminaldehyde Cuminaldehyde metabolite 3rabbiturineNot AvailableNot AvailableNot AvailableNot AvailableC10H12O3180.078644246 Publications

Inter-Individual Variations Metabolism

No inter-individual variations available

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