ChemFOnt: Showing chemical card for 4-O-beta-D-Glucuronyl-caffeic acid (CFc000338103)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:32:21 UTC

Chemfont ID

CFc000338103

Molecule Identification

Common Name

4-O-beta-D-Glucuronyl-caffeic acid

Definition

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₁₅H₁₆O₁₀

Average Molecular Weight

356.283

Monoisotopic Molecular Weight

356.074346715

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OC1[C@H](OC2=CC=C(\C=C\C(O)=O)C=C2O)OC([C@@H](O)[C@@H]1O)C(O)=O

InChI Identifier

InChI=1S/C15H16O10/c16-7-5-6(2-4-9(17)18)1-3-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+/t10-,11-,12?,13?,15+/m0/s1

InChI Key

LTGOIJNQWZWJRF-GVRDKZKWSA-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	6.1 g/L	ALOGPS
logP	0.71	ALOGPS
logP	-0.42	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	2.92	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	173.98 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	79.03 m³·mol⁻¹	ChemAxon
Polarizability	32.72 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

FDB031329

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-caffeic acid (CFc000338103)

MOL for CFc000338103 (4-O-beta-D-Glucuronyl-caffeic acid)

3D MOL for CFc000338103 (4-O-beta-D-Glucuronyl-caffeic acid)

3D SDF for CFc000338103 (4-O-beta-D-Glucuronyl-caffeic acid)

3D-SDF for CFc000338103 (4-O-beta-D-Glucuronyl-caffeic acid)

PDB for CFc000338103 (4-O-beta-D-Glucuronyl-caffeic acid)

3D PDB for CFc000338103 (4-O-beta-D-Glucuronyl-caffeic acid)

SMILES for CFc000338103 (4-O-beta-D-Glucuronyl-caffeic acid)

INCHI for CFc000338103 (4-O-beta-D-Glucuronyl-caffeic acid)

Structure for CFc000338103 (4-O-beta-D-Glucuronyl-caffeic acid)

3D Structure for CFc000338103 (4-O-beta-D-Glucuronyl-caffeic acid)