ChemFOnt: Showing chemical card for 4-O-beta-D-Glucuronyl-ferulic acid (CFc000338104)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:32:21 UTC

Chemfont ID

CFc000338104

Molecule Identification

Common Name

4-O-beta-D-Glucuronyl-ferulic acid

Definition

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(3S,4S,6S)-6-{4-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator
4-O-b-D-Glucuronyl-ferulate or ferulate 4-O-b-D-glucuronide	Generator
4-O-b-D-Glucuronyl-ferulic acid or ferulic acid 4-O-b-D-glucuronide	Generator
4-O-beta-D-Glucuronyl-ferulate or ferulate 4-O-beta-D-glucuronide	Generator
4-O-β-D-glucuronyl-ferulate or ferulate 4-O-β-D-glucuronide	Generator
4-O-β-D-glucuronyl-ferulic acid or ferulic acid 4-O-β-D-glucuronide	Generator

Chemical Formula

C₁₆H₁₈O₁₀

Average Molecular Weight

370.31

Monoisotopic Molecular Weight

370.08999678

IUPAC Name

(3S,4S,6S)-6-{4-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(3S,4S,6S)-6-{4-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(O)=O)=CC=C1O[C@@H]1OC([C@@H](O)[C@H](O)C1O)C(O)=O

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

InChI Key

TWSIWBHKRJLZCF-CNFYPOONSA-N

Chemical Taxonomy

Classification

Not classified

Functional Ontology

Not Available

Exogenous (FooDB: )

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.81 g/L	ALOGPS
logP	-0.23	ALOGPS
logP	-0.27	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.01	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.98 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	83.52 m³·mol⁻¹	ChemAxon
Polarizability	34.72 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB031330

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-O-beta-D-Glucuronyl-ferulic acid (CFc000338104)

MOL for CFc000338104 (4-O-beta-D-Glucuronyl-ferulic acid)

3D MOL for CFc000338104 (4-O-beta-D-Glucuronyl-ferulic acid)

3D SDF for CFc000338104 (4-O-beta-D-Glucuronyl-ferulic acid)

3D-SDF for CFc000338104 (4-O-beta-D-Glucuronyl-ferulic acid)

PDB for CFc000338104 (4-O-beta-D-Glucuronyl-ferulic acid)

3D PDB for CFc000338104 (4-O-beta-D-Glucuronyl-ferulic acid)

SMILES for CFc000338104 (4-O-beta-D-Glucuronyl-ferulic acid)

INCHI for CFc000338104 (4-O-beta-D-Glucuronyl-ferulic acid)

Structure for CFc000338104 (4-O-beta-D-Glucuronyl-ferulic acid)

3D Structure for CFc000338104 (4-O-beta-D-Glucuronyl-ferulic acid)