Identification

PhytoHub ID
PHUB001170
Name
Ferulic acid-4'-O-glucuronide
Systematic Name
3’-methoxycinnamic acid-4’-glucuronide
Synonyms
  • 3-methoxycinnamic acid-4-glucuronide
  • Ferulic acid-4-glucuronide
  • Ferulic acid-4'-glucuronide
  • trans-Ferulic acid glucuronide
CAS Number
86321-24-6
Average Mass
370.31
Monoisotopic Mass
370.08999678
Chemical Formula
C16H18O10
IUPAC Name
(2R,3R,4S,5S,6R)-6-{4-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI Key
TWSIWBHKRJLZCF-XZYOHINHSA-N
InChI Identifier
InChI=1S/C16H18O10/c1-24-9-6-7(3-5-10(17)18)2-4-8(9)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/b5-3+/t11-,12+,13-,14+,16-/m0/s1
SMILES
[H]\C(=C(\[H])C1=CC(OC)=C(O[C@H]2O[C@H]([C@H](O)[C@H](O)[C@@H]2O)C(O)=O)C=C1)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
3.81e+00 g/l
LogS (ALOGPS)
-1.99
LogP (ALOGPS)
-0.23
Hydrogen Acceptors
10
Hydrogen Donors
5
Rotatable Bond Count
6
Polar Surface Area
162.98
Refractivity
83.5158
Polarizability
34.748538751337804
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.6868279760638365
pKa (strongest acidic)
2.9466244035891003
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
(Poly)phenol metabolites
Class
Phenolic acid metabolites
Sub-class
Cinnamic acids

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Caffeic acidPolyphenolsPhenolic acidsHydroxycinnamic acidsShow Food Phytochemical
Ferulic acidPolyphenolsPhenolic acidsHydroxycinnamic acidsShow Food Phytochemical
Orange flavanonesPolyphenolsFlavonoidsFlavanonesShow Food Phytochemical
Hazelnut Flavan-3-olsPolyphenolsFlavonoidsFlavan-3-olsShow Food Phytochemical
Black tea Flavan-3-olsPolyphenolsFlavonoidsFlavan-3-olsShow Food Phytochemical
Coffee Chlorogenic acidsPolyphenolsPhenolic acidsHydroxycinnamic acidsShow Food Phytochemical
Yerba mate Chlorogenic acidsPolyphenolsPhenolic acidsHydroxycinnamic acidsShow Food Phytochemical
Red Raspberries AnthocyaninsPolyphenolsFlavonoidsAnthocyaninsShow Food Phytochemical
Rosemary tea (poly)phenolsPolyphenolsNot specifiedNot specifiedShow Food Phytochemical
Tomato (Poly)phenolsPolyphenolsNot specifiedNot specifiedShow Food Phytochemical
Cranberry (Poly)phenolsPolyphenolsNot specifiedNot specifiedShow Food Phytochemical
Blueberry (Poly)phenolsPolyphenolsNot specifiedNot AvailableShow Food Phytochemical
Olive oil (Poly)phenolsPolyphenolsNot specifiedNot specifiedShow Food Phytochemical
Red grape pomace (Poly)phenolsPolyphenolsNot specifiedNot specifiedShow Food Phytochemical
Globe artichoke (Poly)phenolsPolyphenolsNot specifiedNot specifiedShow Food Phytochemical
Orange (Poly)phenolsPolyphenolsNot specifiedNot specifiedShow Food Phytochemical
Oat (Poly)phenolsPolyphenolsNot specifiedNot specifiedShow Food Phytochemical

Spectra from Phytohub

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Inter-Individual Variations in Metabolism

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