metabolite

Showing entry for Dihydroisoferulic acid

Identification

PhytoHub ID
PHUB001433
Name
Dihydroisoferulic acid
Synonyms
  • 3-(3′-hydroxy-4′-methoxyphenyl)propionic acid
CAS Number
Not Available
Average Mass
196.202
Monoisotopic Mass
196.073558866
Chemical Formula
C10H12O4
IUPAC Name
3-(3-hydroxy-4-methoxyphenyl)propanoic acid
InChI Key
ZVIJTQFTLXXGJA-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H12O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13)
SMILES
COC1=CC=C(CCC(O)=O)C=C1O
Structure
MOLSDFPDBSMILESInChI

Calculated Properties

Solubility (ALOGPS)
1.33e+00 g/l
LogS (ALOGPS)
-2.17
LogP (ALOGPS)
1.04
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
4
Polar Surface Area
66.76
Refractivity
50.410700000000006
Polarizability
19.84722469876434
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.890869696049996
pKa (strongest acidic)
3.952397858159392
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Precursor Taxonomy

PrecursorFamilyClassSub-class
Coffee hydroxycinnamatesPolyphenolsFlavonoidsHydroxycinnamic acidsShow Precursor
HesperetinPolyphenolsFlavonoidsFlavanonesShow Precursor
Orange flavanonesPolyphenolsFlavonoidsFlavanonesShow Precursor
Caffeic acidPolyphenolsPhenolic acidsHydroxycinnamic acidsShow Precursor
HesperidinPolyphenolsFlavonoidsFlavanonesShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Coffee hydroxycinnamates Dihydroisoferulic acidhumanplasmaC10H12O4196.073558866 Publications
Hesperetin Dihydroisoferulic acidhumanplasma, urineC10H12O4196.073558866 Publications
Orange flavanones Dihydroisoferulic acidhumanurineC10H12O4196.073558866 Publications
Caffeic acid Dihydroisoferulic acidhumanplasmaC10H12O4196.073558866 Publications
Hesperidin Dihydroisoferulic acidin vitro (human)Not AvailableC10H12O4196.073558866 Publications
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