Identification

PhytoHub ID
PHUB000979
Name
Cuminaldehyde metabolite 4
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
ZHJJCJKDNFTHKD-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

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
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Precursor Taxonomy

PrecursorFamilyClassSub-class
CuminaldehydeTerpenoidsMonoterpenoidsNot AvailableShow Precursor

Spectra

No spectra information available

Food Sources

PrecursorFood SourceFood Source Group
CuminaldehydeCuminHerbs and Spices PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluids
Cuminaldehyde Cuminaldehyde metabolite 4rabbiturine Publications
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