ChemFOnt: Showing chemical card for 3-[2-hydroxy-4-methoxy-3-(sulfooxy)phenyl]prop-2-enoic acid (CFc000121328)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:45:56 UTC

Chemfont ID

CFc000121328

Molecule Identification

Common Name

3-[2-hydroxy-4-methoxy-3-(sulfooxy)phenyl]prop-2-enoic acid

Definition

3-[2-hydroxy-4-methoxy-3-(sulfooxy)phenyl]prop-2-enoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-(2,3-dihydroxy-4-methoxyphenyl)prop-2-enoic acid. It is generated by Sulfotransferase enzyme via a -3-O-sulfation-of-phenolic-compound reaction. This -3-O-sulfation-of-phenolic-compound occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-[2-Hydroxy-4-methoxy-3-(sulfooxy)phenyl]prop-2-enoate	Generator
3-[2-Hydroxy-4-methoxy-3-(sulphooxy)phenyl]prop-2-enoate	Generator
3-[2-Hydroxy-4-methoxy-3-(sulphooxy)phenyl]prop-2-enoic acid	Generator

Chemical Formula

C₁₀H₁₀O₈S

Average Molecular Weight

290.24

Monoisotopic Molecular Weight

290.009638456

IUPAC Name

3-[2-hydroxy-4-methoxy-3-(sulfooxy)phenyl]prop-2-enoic acid

Traditional Name

3-[2-hydroxy-4-methoxy-3-(sulfooxy)phenyl]prop-2-enoic acid

CAS Registry Number

Not Available

SMILES

COC1=C(OS(O)(=O)=O)C(O)=C(C=CC(O)=O)C=C1

InChI Identifier

InChI=1S/C10H10O8S/c1-17-7-4-2-6(3-5-8(11)12)9(13)10(7)18-19(14,15)16/h2-5,13H,1H3,(H,11,12)(H,14,15,16)

InChI Key

UVOSEXSLCUQOHP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxycinnamic acids. Hydroxycinnamic acids are compounds containing an cinnamic acid where the benzene ring is hydroxylated.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Hydroxycinnamic acids

Alternative Parents

Substituents

Cinnamic acid
Coumaric acid or derivatives
Hydroxycinnamic acid
Phenylsulfate
Methoxyphenol
Arylsulfate
Anisole
Phenoxy compound
Phenol ether
Styrene
Methoxybenzene
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Ether
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0140919)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.73 g/L	ALOGPS
logP	-0.2	ALOGPS
logP	1.55	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.36 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	63.48 m³·mol⁻¹	ChemAxon
Polarizability	25.39 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

HMDB0140919

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 3-[2-hydroxy-4-methoxy-3-(sulfooxy)phenyl]prop-2-enoic acid (CFc000121328)

MOL for CFc000121328 (3-[2-hydroxy-4-methoxy-3-(sulfooxy)phenyl]prop-2-enoic acid)

3D MOL for CFc000121328 (3-[2-hydroxy-4-methoxy-3-(sulfooxy)phenyl]prop-2-enoic acid)

3D SDF for CFc000121328 (3-[2-hydroxy-4-methoxy-3-(sulfooxy)phenyl]prop-2-enoic acid)

3D-SDF for CFc000121328 (3-[2-hydroxy-4-methoxy-3-(sulfooxy)phenyl]prop-2-enoic acid)

PDB for CFc000121328 (3-[2-hydroxy-4-methoxy-3-(sulfooxy)phenyl]prop-2-enoic acid)

3D PDB for CFc000121328 (3-[2-hydroxy-4-methoxy-3-(sulfooxy)phenyl]prop-2-enoic acid)

SMILES for CFc000121328 (3-[2-hydroxy-4-methoxy-3-(sulfooxy)phenyl]prop-2-enoic acid)

INCHI for CFc000121328 (3-[2-hydroxy-4-methoxy-3-(sulfooxy)phenyl]prop-2-enoic acid)

Structure for CFc000121328 (3-[2-hydroxy-4-methoxy-3-(sulfooxy)phenyl]prop-2-enoic acid)

3D Structure for CFc000121328 (3-[2-hydroxy-4-methoxy-3-(sulfooxy)phenyl]prop-2-enoic acid)