ChemFOnt: Showing chemical card for 4-hydroxy-3-[3-methyl-4-(sulfooxy)but-2-en-1-yl]benzoic acid (CFc000120824)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:45:10 UTC

Chemfont ID

CFc000120824

Molecule Identification

Common Name

4-hydroxy-3-[3-methyl-4-(sulfooxy)but-2-en-1-yl]benzoic acid

Definition

4-hydroxy-3-[3-methyl-4-(sulfooxy)but-2-en-1-yl]benzoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 4-hydroxy-3-(4-hydroxy-3-methylbut-2-en-1-yl)benzoic acid. It is generated by Sulfotransferase family cytosolic 2B member 1 (O00204) and Sulfotransferase enzymes via a sulfation-of-primary-alcohol reaction. This sulfation-of-primary-alcohol occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Hydroxy-3-[3-methyl-4-(sulfooxy)but-2-en-1-yl]benzoate	Generator
4-Hydroxy-3-[3-methyl-4-(sulphooxy)but-2-en-1-yl]benzoate	Generator
4-Hydroxy-3-[3-methyl-4-(sulphooxy)but-2-en-1-yl]benzoic acid	Generator

Chemical Formula

C₁₂H₁₄O₇S

Average Molecular Weight

302.3

Monoisotopic Molecular Weight

302.046023965

IUPAC Name

4-hydroxy-3-[3-methyl-4-(sulfooxy)but-2-en-1-yl]benzoic acid

Traditional Name

4-hydroxy-3-[3-methyl-4-(sulfooxy)but-2-en-1-yl]benzoic acid

CAS Registry Number

Not Available

SMILES

CC(COS(O)(=O)=O)=CCC1=CC(=CC=C1O)C(O)=O

InChI Identifier

InChI=1S/C12H14O7S/c1-8(7-19-20(16,17)18)2-3-9-6-10(12(14)15)4-5-11(9)13/h2,4-6,13H,3,7H2,1H3,(H,14,15)(H,16,17,18)

InChI Key

SIBUYGUVKODPJR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hydroxybenzoic acid derivatives

Alternative Parents

Substituents

Hydroxybenzoic acid
Benzoic acid
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Sulfuric acid ester
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Organic sulfuric acid or derivatives
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0140415)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.31 g/L	ALOGPS
logP	-0.05	ALOGPS
logP	1.83	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.13 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	71.3 m³·mol⁻¹	ChemAxon
Polarizability	28.66 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

HMDB0140415

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 4-hydroxy-3-[3-methyl-4-(sulfooxy)but-2-en-1-yl]benzoic acid (CFc000120824)

MOL for CFc000120824 (4-hydroxy-3-[3-methyl-4-(sulfooxy)but-2-en-1-yl]benzoic acid)

3D MOL for CFc000120824 (4-hydroxy-3-[3-methyl-4-(sulfooxy)but-2-en-1-yl]benzoic acid)

3D SDF for CFc000120824 (4-hydroxy-3-[3-methyl-4-(sulfooxy)but-2-en-1-yl]benzoic acid)

3D-SDF for CFc000120824 (4-hydroxy-3-[3-methyl-4-(sulfooxy)but-2-en-1-yl]benzoic acid)

PDB for CFc000120824 (4-hydroxy-3-[3-methyl-4-(sulfooxy)but-2-en-1-yl]benzoic acid)

3D PDB for CFc000120824 (4-hydroxy-3-[3-methyl-4-(sulfooxy)but-2-en-1-yl]benzoic acid)

SMILES for CFc000120824 (4-hydroxy-3-[3-methyl-4-(sulfooxy)but-2-en-1-yl]benzoic acid)

INCHI for CFc000120824 (4-hydroxy-3-[3-methyl-4-(sulfooxy)but-2-en-1-yl]benzoic acid)

Structure for CFc000120824 (4-hydroxy-3-[3-methyl-4-(sulfooxy)but-2-en-1-yl]benzoic acid)

3D Structure for CFc000120824 (4-hydroxy-3-[3-methyl-4-(sulfooxy)but-2-en-1-yl]benzoic acid)