ChemFOnt: Showing chemical card for 3-[3,5-dihydroxy-4-(sulfooxy)phenyl]-2-oxopropanoic acid (CFc000105689)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:22:44 UTC

Chemfont ID

CFc000105689

Molecule Identification

Common Name

3-[3,5-dihydroxy-4-(sulfooxy)phenyl]-2-oxopropanoic acid

Definition

3-[3,5-dihydroxy-4-(sulfooxy)phenyl]-2-oxopropanoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-oxo-3-(3,4,5-trihydroxyphenyl)propanoic acid. It is generated by Sulfotransferase 1A3 (P0DMM9) and Sulfotransferase enzymes via a -4-O-sulfation-of-phenolic-compound reaction. This -4-O-sulfation-of-phenolic-compound occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-[3,5-Dihydroxy-4-(sulfooxy)phenyl]-2-oxopropanoate	Generator
3-[3,5-Dihydroxy-4-(sulphooxy)phenyl]-2-oxopropanoate	Generator
3-[3,5-Dihydroxy-4-(sulphooxy)phenyl]-2-oxopropanoic acid	Generator

Chemical Formula

C₉H₈O₉S

Average Molecular Weight

292.21

Monoisotopic Molecular Weight

291.988903012

IUPAC Name

3-[3,5-dihydroxy-4-(sulfooxy)phenyl]-2-oxopropanoic acid

Traditional Name

3-[3,5-dihydroxy-4-(sulfooxy)phenyl]-2-oxopropanoic acid

CAS Registry Number

None

SMILES

OC(=O)C(=O)CC1=CC(O)=C(OS(O)(=O)=O)C(O)=C1

InChI Identifier

InChI=1S/C9H8O9S/c10-5-1-4(3-7(12)9(13)14)2-6(11)8(5)18-19(15,16)17/h1-2,10-11H,3H2,(H,13,14)(H,15,16,17)

InChI Key

XJSGMKUYFYXVQJ-UHFFFAOYSA-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

Phenylpyruvate
3-phenylpropanoic-acid
Phenylsulfate
Arylsulfate
Phenoxy compound
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alpha-keto acid
Keto acid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Alpha-hydroxy ketone
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0125280)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.88 g/L	ALOGPS
logP	-0.39	ALOGPS
logP	1.81	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	-2.5	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	158.43 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	58.65 m³·mol⁻¹	ChemAxon
Polarizability	23.75 Å³	ChemAxon
Number of Rings	1	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

HMDB0125280

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB084194

KNApSAcK ID

Not Available

Chemspider ID

74851682

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131831805

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-[3,5-dihydroxy-4-(sulfooxy)phenyl]-2-oxopropanoic acid (CFc000105689)

MOL for CFc000105689 (3-[3,5-dihydroxy-4-(sulfooxy)phenyl]-2-oxopropanoic acid)

3D MOL for CFc000105689 (3-[3,5-dihydroxy-4-(sulfooxy)phenyl]-2-oxopropanoic acid)

3D SDF for CFc000105689 (3-[3,5-dihydroxy-4-(sulfooxy)phenyl]-2-oxopropanoic acid)

3D-SDF for CFc000105689 (3-[3,5-dihydroxy-4-(sulfooxy)phenyl]-2-oxopropanoic acid)

PDB for CFc000105689 (3-[3,5-dihydroxy-4-(sulfooxy)phenyl]-2-oxopropanoic acid)

3D PDB for CFc000105689 (3-[3,5-dihydroxy-4-(sulfooxy)phenyl]-2-oxopropanoic acid)

SMILES for CFc000105689 (3-[3,5-dihydroxy-4-(sulfooxy)phenyl]-2-oxopropanoic acid)

INCHI for CFc000105689 (3-[3,5-dihydroxy-4-(sulfooxy)phenyl]-2-oxopropanoic acid)

Structure for CFc000105689 (3-[3,5-dihydroxy-4-(sulfooxy)phenyl]-2-oxopropanoic acid)

3D Structure for CFc000105689 (3-[3,5-dihydroxy-4-(sulfooxy)phenyl]-2-oxopropanoic acid)