ChemFOnt: Showing chemical card for 2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}butanedioic acid (CFc000164300)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:55:51 UTC

Chemfont ID

CFc000164300

Molecule Identification

Common Name

2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}butanedioic acid

Definition

Caffeoyl feruloyl tartaric acid belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Based on a literature review a small amount of articles have been published on Caffeoyl feruloyl tartaric acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Caffeoyl feruloyl tartarate	Generator

Chemical Formula

C₂₃H₂₀O₁₂

Average Molecular Weight

488.401

Monoisotopic Molecular Weight

488.095476084

IUPAC Name

2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}butanedioic acid

Traditional Name

2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}butanedioic acid

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])C1=CC(O)=C(O)C=C1)C(=O)OC(C(OC(=O)C(\[H])=C(/[H])C1=CC(OC)=C(O)C=C1)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C23H20O12/c1-33-17-11-13(3-7-15(17)25)5-9-19(28)35-21(23(31)32)20(22(29)30)34-18(27)8-4-12-2-6-14(24)16(26)10-12/h2-11,20-21,24-26H,1H3,(H,29,30)(H,31,32)/b8-4+,9-5+

InChI Key

WLUANEBAAWEMAJ-KBXRYBNXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Methoxyphenol
Anisole
Catechol
Phenoxy compound
Phenol ether
Styrene
Methoxybenzene
Sugar acid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Fatty acyl
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Ether
Carboxylic acid
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.046 g/L	ALOGPS
logP	3.68	ALOGPS
logP	3.17	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	2.99	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	197.12 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	117.75 m³·mol⁻¹	ChemAxon
Polarizability	46.82 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0184011

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29814724

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

50915790

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}butanedioic acid (CFc000164300)

MOL for CFc000164300 (2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}butanedioic acid)

3D MOL for CFc000164300 (2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}butanedioic acid)

3D SDF for CFc000164300 (2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}butanedioic acid)

3D-SDF for CFc000164300 (2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}butanedioic acid)

PDB for CFc000164300 (2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}butanedioic acid)

3D PDB for CFc000164300 (2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}butanedioic acid)

SMILES for CFc000164300 (2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}butanedioic acid)

INCHI for CFc000164300 (2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}butanedioic acid)

Structure for CFc000164300 (2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}butanedioic acid)

3D Structure for CFc000164300 (2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}butanedioic acid)