ChemFOnt: Showing chemical card for 1,3-Diferuloylglycerol (CFc000282548)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:35:00 UTC

Chemfont ID

CFc000282548

Molecule Identification

Common Name

1,3-Diferuloylglycerol

Definition

1,3-diferuloylglycerol belongs to coumaric acids and derivatives class of compounds. Those are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. 1,3-diferuloylglycerol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 1,3-diferuloylglycerol can be found in common wheat, which makes 1,3-diferuloylglycerol a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Hydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₂₃H₂₄O₉

Average Molecular Weight

444.436

Monoisotopic Molecular Weight

444.142032353

IUPAC Name

2-hydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

2-hydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

None

SMILES

COC1=CC(C=CC(=O)OCC(O)COC(=O)C=CC2=CC=C(O)C(OC)=C2)=CC=C1O

InChI Identifier

InChI=1S/C23H24O9/c1-29-20-11-15(3-7-18(20)25)5-9-22(27)31-13-17(24)14-32-23(28)10-6-16-4-8-19(26)21(12-16)30-2/h3-12,17,24-26H,13-14H2,1-2H3

InChI Key

PATJZXBBUQEFOY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Coumaric acid or derivatives
Cinnamic acid ester
1,3-acyl-sn-glycerol
Diradylglycerol
Diacylglycerol
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Fatty acid ester
Glycerolipid
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Ether
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0303032)

Food

Cereal and cereal product

Cereal

Common wheat (FooDB: FOOD00187)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.01 g/L	ALOGPS
logP	2.81	ALOGPS
logP	3.31	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	9.57	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	131.75 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	116.54 m³·mol⁻¹	ChemAxon
Polarizability	46.17 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

HMDB0303032

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB007375

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

67283061

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1,3-Diferuloylglycerol (CFc000282548)

MOL for CFc000282548 (1,3-Diferuloylglycerol)

3D MOL for CFc000282548 (1,3-Diferuloylglycerol)

3D SDF for CFc000282548 (1,3-Diferuloylglycerol)

3D-SDF for CFc000282548 (1,3-Diferuloylglycerol)

PDB for CFc000282548 (1,3-Diferuloylglycerol)

3D PDB for CFc000282548 (1,3-Diferuloylglycerol)

SMILES for CFc000282548 (1,3-Diferuloylglycerol)

INCHI for CFc000282548 (1,3-Diferuloylglycerol)

Structure for CFc000282548 (1,3-Diferuloylglycerol)

3D Structure for CFc000282548 (1,3-Diferuloylglycerol)