ChemFOnt: Showing chemical card for (2Z)-2-[4-(2-carboxyethyl)-2-(sulfooxy)phenoxy]-3-(3,4-dihydroxyphenyl)prop-2-enoic acid (CFc000157407)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:44:03 UTC

Chemfont ID

CFc000157407

Molecule Identification

Common Name

(2Z)-2-[4-(2-carboxyethyl)-2-(sulfooxy)phenoxy]-3-(3,4-dihydroxyphenyl)prop-2-enoic acid

Definition

(2Z)-2-[4-(2-carboxyethyl)-2-(sulfooxy)phenoxy]-3-(3,4-dihydroxyphenyl)prop-2-enoic acid belongs to the class of organic compounds known as phenylpyruvic acid derivatives. Phenylpyruvic acid derivatives are compounds containing a phenylpyruvic acid moiety, which consists of a phenyl group substituted at the second position by an pyruvic acid. Based on a literature review very few articles have been published on (2Z)-2-[4-(2-carboxyethyl)-2-(sulfooxy)phenoxy]-3-(3,4-dihydroxyphenyl)prop-2-enoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2Z)-2-[4-(2-Carboxyethyl)-2-(sulfooxy)phenoxy]-3-(3,4-dihydroxyphenyl)prop-2-enoate	Generator
(2Z)-2-[4-(2-Carboxyethyl)-2-(sulphooxy)phenoxy]-3-(3,4-dihydroxyphenyl)prop-2-enoate	Generator
(2Z)-2-[4-(2-Carboxyethyl)-2-(sulphooxy)phenoxy]-3-(3,4-dihydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₁₈H₁₆O₁₁S

Average Molecular Weight

440.38

Monoisotopic Molecular Weight

440.041332509

IUPAC Name

(2Z)-2-[4-(2-carboxyethyl)-2-(sulfooxy)phenoxy]-3-(3,4-dihydroxyphenyl)prop-2-enoic acid

Traditional Name

(2Z)-2-[4-(2-carboxyethyl)-2-(sulfooxy)phenoxy]-3-(3,4-dihydroxyphenyl)prop-2-enoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\OC1=C(OS(O)(=O)=O)C=C(CCC(O)=O)C=C1)C(O)=O)C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C18H16O11S/c19-12-4-1-11(7-13(12)20)9-16(18(23)24)28-14-5-2-10(3-6-17(21)22)8-15(14)29-30(25,26)27/h1-2,4-5,7-9,19-20H,3,6H2,(H,21,22)(H,23,24)(H,25,26,27)/b16-9-

InChI Key

DPAZTNRRSWYQDS-SXGWCWSVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyruvic acid derivatives. Phenylpyruvic acid derivatives are compounds containing a phenylpyruvic acid moiety, which consists of a phenyl group substituted at the second position by an pyruvic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpyruvic acid derivatives

Direct Parent

Phenylpyruvic acid derivatives

Alternative Parents

Substituents

Enol-phenylpyruvate
Hydroxycinnamic acid or derivatives
Hydroxycinnamic acid
Coumaric acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid
Phenylsulfate
3-phenylpropanoic-acid
Phenoxyacetate
Arylsulfate
Phenoxy compound
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Dicarboxylic acid or derivatives
Organic sulfuric acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	0.085 g/L	ALOGPS
logP	0.87	ALOGPS
logP	2.12	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	187.89 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	101.13 m³·mol⁻¹	ChemAxon
Polarizability	39.84 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

HMDB0176999

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 (2Z)-2-[4-(2-carboxyethyl)-2-(sulfooxy)phenoxy]-3-(3,4-dihydroxyphenyl)prop-2-enoic acid (CFc000157407)

MOL for CFc000157407 ((2Z)-2-[4-(2-carboxyethyl)-2-(sulfooxy)phenoxy]-3-(3,4-dihydroxyphenyl)prop-2-enoic acid)

3D MOL for CFc000157407 ((2Z)-2-[4-(2-carboxyethyl)-2-(sulfooxy)phenoxy]-3-(3,4-dihydroxyphenyl)prop-2-enoic acid)

3D SDF for CFc000157407 ((2Z)-2-[4-(2-carboxyethyl)-2-(sulfooxy)phenoxy]-3-(3,4-dihydroxyphenyl)prop-2-enoic acid)

3D-SDF for CFc000157407 ((2Z)-2-[4-(2-carboxyethyl)-2-(sulfooxy)phenoxy]-3-(3,4-dihydroxyphenyl)prop-2-enoic acid)

PDB for CFc000157407 ((2Z)-2-[4-(2-carboxyethyl)-2-(sulfooxy)phenoxy]-3-(3,4-dihydroxyphenyl)prop-2-enoic acid)

3D PDB for CFc000157407 ((2Z)-2-[4-(2-carboxyethyl)-2-(sulfooxy)phenoxy]-3-(3,4-dihydroxyphenyl)prop-2-enoic acid)

SMILES for CFc000157407 ((2Z)-2-[4-(2-carboxyethyl)-2-(sulfooxy)phenoxy]-3-(3,4-dihydroxyphenyl)prop-2-enoic acid)

INCHI for CFc000157407 ((2Z)-2-[4-(2-carboxyethyl)-2-(sulfooxy)phenoxy]-3-(3,4-dihydroxyphenyl)prop-2-enoic acid)

Structure for CFc000157407 ((2Z)-2-[4-(2-carboxyethyl)-2-(sulfooxy)phenoxy]-3-(3,4-dihydroxyphenyl)prop-2-enoic acid)

3D Structure for CFc000157407 ((2Z)-2-[4-(2-carboxyethyl)-2-(sulfooxy)phenoxy]-3-(3,4-dihydroxyphenyl)prop-2-enoic acid)