metabolite

Showing entry for Dihydroisoferulic acid-3'-O-glucuronide

Identification

PhytoHub ID
PHUB001434
Name
Dihydroisoferulic acid-3'-O-glucuronide
Synonyms
  • 3-(4'-Methoxyphenyl)propionic acid-3'-O-glucuronide
  • Dihydro-isoferulic acid-3'-O-glucuronide
CAS Number
Not Available
Average Mass
358.299
Monoisotopic Mass
358.08999678
Chemical Formula
C15H18O10
IUPAC Name
6-[5-(2-carboxyethyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI Key
AELQNMHOLDHBFA-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C15H18O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1,3,5,10-13,15-16,19-21H,2,4H2,(H,17,18)(H,22,23)
SMILES
OC1C(O)C(OC2=C(O)C=CC(CCC(O)=O)=C2)OC(C1O)C(O)=O
Structure
MOLSDFPDBSMILESInChI

Calculated Properties

Solubility (ALOGPS)
8.41e+00 g/l
LogS (ALOGPS)
-1.63
LogP (ALOGPS)
-0.09
Hydrogen Acceptors
10
Hydrogen Donors
6
Rotatable Bond Count
6
Polar Surface Area
173.97999999999996
Refractivity
77.9402
Polarizability
32.77391883636172
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.686827976151733
pKa (strongest acidic)
3.013159796504867
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Precursor Taxonomy

PrecursorFamilyClassSub-class
Coffee hydroxycinnamatesPolyphenolsFlavonoidsHydroxycinnamic acidsShow Precursor
HesperetinPolyphenolsFlavonoidsFlavanonesShow Precursor
Caffeic acidPolyphenolsPhenolic acidsHydroxycinnamic acidsShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Coffee hydroxycinnamates Dihydroisoferulic acid-3'-O-glucuronidehumanplasmaC15H18O10358.08999678 Publications
Hesperetin Dihydroisoferulic acid-3'-O-glucuronidehumanplasma, urineC15H18O10358.08999678 Publications
Caffeic acid Dihydroisoferulic acid-3'-O-glucuronidehumanplasmaC15H18O10358.08999678 Publications
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