ChemFOnt: Showing chemical card for 3-(3-methylbut-2-en-1-yl)-4-(sulfooxy)benzoic acid (CFc000120819)

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

CFc000120819

Molecule Identification

Common Name

3-(3-methylbut-2-en-1-yl)-4-(sulfooxy)benzoic acid

Definition

3-(3-methylbut-2-en-1-yl)-4-(sulfooxy)benzoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoic acid. It is generated by Sulfotransferase enzyme 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-Methylbut-2-en-1-yl)-4-(sulfooxy)benzoate	Generator
3-(3-Methylbut-2-en-1-yl)-4-(sulphooxy)benzoate	Generator
3-(3-Methylbut-2-en-1-yl)-4-(sulphooxy)benzoic acid	Generator

Chemical Formula

C₁₂H₁₄O₆S

Average Molecular Weight

286.3

Monoisotopic Molecular Weight

286.051109345

IUPAC Name

3-(3-methylbut-2-en-1-yl)-4-(sulfooxy)benzoic acid

Traditional Name

3-(3-methylbut-2-en-1-yl)-4-(sulfooxy)benzoic acid

CAS Registry Number

None

SMILES

CC(C)=CCC1=CC(=CC=C1OS(O)(=O)=O)C(O)=O

InChI Identifier

InChI=1S/C12H14O6S/c1-8(2)3-4-9-7-10(12(13)14)5-6-11(9)18-19(15,16)17/h3,5-7H,4H2,1-2H3,(H,13,14)(H,15,16,17)

InChI Key

WSHPSRLXPQDHQV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Arylsulfates

Direct Parent

Phenylsulfates

Alternative Parents

Substituents

Phenylsulfate
Benzoic acid or derivatives
Benzoic acid
Phenoxy compound
Benzoyl
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Monocyclic benzene moiety
Benzenoid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0140410)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.15 g/L	ALOGPS
logP	0.26	ALOGPS
logP	2.58	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	69.53 m³·mol⁻¹	ChemAxon
Polarizability	27.24 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

HMDB0140410

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093128

KNApSAcK ID

Not Available

Chemspider ID

74854123

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131839468

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-(3-methylbut-2-en-1-yl)-4-(sulfooxy)benzoic acid (CFc000120819)

MOL for CFc000120819 (3-(3-methylbut-2-en-1-yl)-4-(sulfooxy)benzoic acid)

3D MOL for CFc000120819 (3-(3-methylbut-2-en-1-yl)-4-(sulfooxy)benzoic acid)

3D SDF for CFc000120819 (3-(3-methylbut-2-en-1-yl)-4-(sulfooxy)benzoic acid)

3D-SDF for CFc000120819 (3-(3-methylbut-2-en-1-yl)-4-(sulfooxy)benzoic acid)

PDB for CFc000120819 (3-(3-methylbut-2-en-1-yl)-4-(sulfooxy)benzoic acid)

3D PDB for CFc000120819 (3-(3-methylbut-2-en-1-yl)-4-(sulfooxy)benzoic acid)

SMILES for CFc000120819 (3-(3-methylbut-2-en-1-yl)-4-(sulfooxy)benzoic acid)

INCHI for CFc000120819 (3-(3-methylbut-2-en-1-yl)-4-(sulfooxy)benzoic acid)

Structure for CFc000120819 (3-(3-methylbut-2-en-1-yl)-4-(sulfooxy)benzoic acid)

3D Structure for CFc000120819 (3-(3-methylbut-2-en-1-yl)-4-(sulfooxy)benzoic acid)