PhytoHub: Showing entry for Ferulic acid-3-glucuronide

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

External Links

No external links

Taxonomy as Metabolite

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

Spectra from Phytohub

	Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

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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Showing entry for Ferulic acid-3-glucuronide