metabolite

Showing entry for Ferulic acid-3-glucuronide

Identification

PhytoHub ID
PHUB002709
Name
Ferulic acid-3-glucuronide
Systematic Name
4’-methoxycinnamic acid-3’-glucuronide
Synonyms
  • Ferulic acid-3-glucuronide
  • Ferulic acid-3'-glucuronide
CAS Number
Not Available
Average Mass
370.31
Monoisotopic Mass
370.08999678
Chemical Formula
C16H18O10
IUPAC Name
(2S,3S,4S,5R,6S)-6-{5-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI Key
SHJZLGVIOYFHCB-CZAMIVPPNA-N
InChI Identifier
InChI=1/C16H18O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)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+/s2
SMILES
[H]\C(=C(\[H])C1=CC(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=C(OC)C=C1)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.18e+00 g/l
LogS (ALOGPS)
-1.95
LogP (ALOGPS)
-0.23
Hydrogen Acceptors
10
Hydrogen Donors
5
Rotatable Bond Count
6
Polar Surface Area
162.98000000000002
Refractivity
83.5158
Polarizability
33.9266398141027
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.686827977923865
pKa (strongest acidic)
2.963519929853911
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

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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