Ferulic acid-4'-O-glucuronide
Showing entry for Ferulic acid-4'-O-glucuronide
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
External Links
No external links
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Phenolic acid metabolites
- Sub-class
- Cinnamic acids
Taxonomy of its Food Phytochemical Precursor(s)
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