ChemFOnt: Showing chemical card for 2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-{[(2E)-3-[4-hydroxy-3-(sulfooxy)phenyl]prop-2-enoyl]oxy}butanedioic acid (CFc000164299)

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

CFc000164299

Molecule Identification

Common Name

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

Definition

2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-{[(2E)-3-[4-hydroxy-3-(sulfooxy)phenyl]prop-2-enoyl]oxy}butanedioic 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 very few articles have been published on 2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-{[(2E)-3-[4-hydroxy-3-(sulfooxy)phenyl]prop-2-enoyl]oxy}butanedioic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-{[(2E)-3-[4-hydroxy-3-(sulfooxy)phenyl]prop-2-enoyl]oxy}butanedioate	Generator
2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-{[(2E)-3-[4-hydroxy-3-(sulphooxy)phenyl]prop-2-enoyl]oxy}butanedioate	Generator
2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-{[(2E)-3-[4-hydroxy-3-(sulphooxy)phenyl]prop-2-enoyl]oxy}butanedioic acid	Generator

Chemical Formula

C₂₂H₁₈O₁₅S

Average Molecular Weight

554.43

Monoisotopic Molecular Weight

554.036641054

IUPAC Name

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

Traditional Name

2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-{[(2E)-3-[4-hydroxy-3-(sulfooxy)phenyl]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(OS(O)(=O)=O)=C(O)C=C1)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C22H18O15S/c23-13-5-1-11(9-15(13)25)3-7-17(26)35-19(21(28)29)20(22(30)31)36-18(27)8-4-12-2-6-14(24)16(10-12)37-38(32,33)34/h1-10,19-20,23-25H,(H,28,29)(H,30,31)(H,32,33,34)/b7-3+,8-4+

InChI Key

LVJPAZJRCJYAFI-FCXRPNKRSA-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
Phenylsulfate
Arylsulfate
Phenoxy compound
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Sugar acid
Sulfuric acid monoester
Fatty acyl
Sulfuric acid ester
Benzenoid
Monosaccharide
Sulfate-ester
Monocyclic benzene moiety
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Organic sulfuric acid or derivatives
Carboxylic acid ester
Carboxylic acid
Carbonyl group
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
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	0.13 g/L	ALOGPS
logP	1.19	ALOGPS
logP	3.2	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	251.49 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	123.26 m³·mol⁻¹	ChemAxon
Polarizability	49.16 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0184010

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

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 2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-{[(2E)-3-[4-hydroxy-3-(sulfooxy)phenyl]prop-2-enoyl]oxy}butanedioic acid (CFc000164299)

MOL for CFc000164299 (2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-{[(2E)-3-[4-hydroxy-3-(sulfooxy)phenyl]prop-2-enoyl]oxy}butanedioic acid)

3D MOL for CFc000164299 (2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-{[(2E)-3-[4-hydroxy-3-(sulfooxy)phenyl]prop-2-enoyl]oxy}butanedioic acid)

3D SDF for CFc000164299 (2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-{[(2E)-3-[4-hydroxy-3-(sulfooxy)phenyl]prop-2-enoyl]oxy}butanedioic acid)

3D-SDF for CFc000164299 (2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-{[(2E)-3-[4-hydroxy-3-(sulfooxy)phenyl]prop-2-enoyl]oxy}butanedioic acid)

PDB for CFc000164299 (2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-{[(2E)-3-[4-hydroxy-3-(sulfooxy)phenyl]prop-2-enoyl]oxy}butanedioic acid)

3D PDB for CFc000164299 (2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-{[(2E)-3-[4-hydroxy-3-(sulfooxy)phenyl]prop-2-enoyl]oxy}butanedioic acid)

SMILES for CFc000164299 (2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-{[(2E)-3-[4-hydroxy-3-(sulfooxy)phenyl]prop-2-enoyl]oxy}butanedioic acid)

INCHI for CFc000164299 (2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-{[(2E)-3-[4-hydroxy-3-(sulfooxy)phenyl]prop-2-enoyl]oxy}butanedioic acid)

Structure for CFc000164299 (2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-{[(2E)-3-[4-hydroxy-3-(sulfooxy)phenyl]prop-2-enoyl]oxy}butanedioic acid)

3D Structure for CFc000164299 (2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-{[(2E)-3-[4-hydroxy-3-(sulfooxy)phenyl]prop-2-enoyl]oxy}butanedioic acid)