ChemFOnt: Showing chemical card for 3-[4-methoxy-3-(sulfooxy)phenyl]prop-2-enoic acid (CFc000111550)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:31:19 UTC

Chemfont ID

CFc000111550

Molecule Identification

Common Name

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

Definition

3-[4-methoxy-3-(sulfooxy)phenyl]prop-2-enoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid. It is generated by Sulfotransferase 1A3 (P0DMM9) and Sulfotransferase enzymes 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
Isoferulate 3-O-sulfate	Generator, HMDB
Isoferulate 3-O-sulphate	Generator, HMDB
Isoferulic acid 3-O-sulfuric acid	Generator, HMDB
Isoferulic acid 3-O-sulphuric acid	Generator, HMDB
3-[4-Methoxy-3-(sulfooxy)phenyl]prop-2-enoate	Generator
3-[4-Methoxy-3-(sulphooxy)phenyl]prop-2-enoate	Generator
3-[4-Methoxy-3-(sulphooxy)phenyl]prop-2-enoic acid	Generator

Chemical Formula

C₁₀H₁₀O₇S

Average Molecular Weight

274.24

Monoisotopic Molecular Weight

274.014723836

IUPAC Name

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

Traditional Name

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

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C10H10O7S/c1-16-8-4-2-7(3-5-10(11)12)6-9(8)17-18(13,14)15/h2-6H,1H3,(H,11,12)(H,13,14,15)

InChI Key

DCMKMHVTKFJMAU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0131141)

Plant

Plant (HMDB: HMDB0131141)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.42 g/L	ALOGPS
logP	-0.33	ALOGPS
logP	1.2	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	61.5 m³·mol⁻¹	ChemAxon
Polarizability	24.04 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

HMDB0131141

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB089543

KNApSAcK ID

Not Available

Chemspider ID

62952020

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

92000742

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-[4-methoxy-3-(sulfooxy)phenyl]prop-2-enoic acid (CFc000111550)

MOL for CFc000111550 (3-[4-methoxy-3-(sulfooxy)phenyl]prop-2-enoic acid)

3D MOL for CFc000111550 (3-[4-methoxy-3-(sulfooxy)phenyl]prop-2-enoic acid)

3D SDF for CFc000111550 (3-[4-methoxy-3-(sulfooxy)phenyl]prop-2-enoic acid)

3D-SDF for CFc000111550 (3-[4-methoxy-3-(sulfooxy)phenyl]prop-2-enoic acid)

PDB for CFc000111550 (3-[4-methoxy-3-(sulfooxy)phenyl]prop-2-enoic acid)

3D PDB for CFc000111550 (3-[4-methoxy-3-(sulfooxy)phenyl]prop-2-enoic acid)

SMILES for CFc000111550 (3-[4-methoxy-3-(sulfooxy)phenyl]prop-2-enoic acid)

INCHI for CFc000111550 (3-[4-methoxy-3-(sulfooxy)phenyl]prop-2-enoic acid)

Structure for CFc000111550 (3-[4-methoxy-3-(sulfooxy)phenyl]prop-2-enoic acid)

3D Structure for CFc000111550 (3-[4-methoxy-3-(sulfooxy)phenyl]prop-2-enoic acid)