ChemFOnt: Showing chemical card for 2-{4,6-dihydroxy-2-methoxy-3-[3-methyl-4-(sulfooxy)but-2-en-1-yl]phenyl}acetic acid (CFc000105900)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:23:03 UTC

Chemfont ID

CFc000105900

Molecule Identification

Common Name

2-{4,6-dihydroxy-2-methoxy-3-[3-methyl-4-(sulfooxy)but-2-en-1-yl]phenyl}acetic acid

Definition

2-{4,6-dihydroxy-2-methoxy-3-[3-methyl-4-(sulfooxy)but-2-en-1-yl]phenyl}acetic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-[4,6-dihydroxy-3-(4-hydroxy-3-methylbut-2-en-1-yl)-2-methoxyphenyl]acetic 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
2-{4,6-dihydroxy-2-methoxy-3-[3-methyl-4-(sulfooxy)but-2-en-1-yl]phenyl}acetate	Generator
2-{4,6-dihydroxy-2-methoxy-3-[3-methyl-4-(sulphooxy)but-2-en-1-yl]phenyl}acetate	Generator
2-{4,6-dihydroxy-2-methoxy-3-[3-methyl-4-(sulphooxy)but-2-en-1-yl]phenyl}acetic acid	Generator

Chemical Formula

C₁₄H₁₈O₉S

Average Molecular Weight

362.35

Monoisotopic Molecular Weight

362.067153334

IUPAC Name

2-{4,6-dihydroxy-2-methoxy-3-[3-methyl-4-(sulfooxy)but-2-en-1-yl]phenyl}acetic acid

Traditional Name

{4,6-dihydroxy-2-methoxy-3-[3-methyl-4-(sulfooxy)but-2-en-1-yl]phenyl}acetic acid

CAS Registry Number

None

SMILES

COC1=C(CC=C(C)COS(O)(=O)=O)C(O)=CC(O)=C1CC(O)=O

InChI Identifier

InChI=1S/C14H18O9S/c1-8(7-23-24(19,20)21)3-4-9-11(15)6-12(16)10(5-13(17)18)14(9)22-2/h3,6,15-16H,4-5,7H2,1-2H3,(H,17,18)(H,19,20,21)

InChI Key

ITQRLNLWFDTZPT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2(hydroxyphenyl)acetic acids. These are phenylacetic acids that carry a hydroxyl group at the 2-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylacetic acids

Direct Parent

2(hydroxyphenyl)acetic acids

Alternative Parents

Substituents

2(hydroxyphenyl)acetic acid
Methoxyphenol
Phenoxy compound
Anisole
Phenol ether
Resorcinol
Methoxybenzene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
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: HMDB0125491)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.5 g/L	ALOGPS
logP	0.11	ALOGPS
logP	1.35	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	150.59 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	83.8 m³·mol⁻¹	ChemAxon
Polarizability	33.96 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

HMDB0125491

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 2-{4,6-dihydroxy-2-methoxy-3-[3-methyl-4-(sulfooxy)but-2-en-1-yl]phenyl}acetic acid (CFc000105900)

MOL for CFc000105900 (2-{4,6-dihydroxy-2-methoxy-3-[3-methyl-4-(sulfooxy)but-2-en-1-yl]phenyl}acetic acid)

3D MOL for CFc000105900 (2-{4,6-dihydroxy-2-methoxy-3-[3-methyl-4-(sulfooxy)but-2-en-1-yl]phenyl}acetic acid)

3D SDF for CFc000105900 (2-{4,6-dihydroxy-2-methoxy-3-[3-methyl-4-(sulfooxy)but-2-en-1-yl]phenyl}acetic acid)

3D-SDF for CFc000105900 (2-{4,6-dihydroxy-2-methoxy-3-[3-methyl-4-(sulfooxy)but-2-en-1-yl]phenyl}acetic acid)

PDB for CFc000105900 (2-{4,6-dihydroxy-2-methoxy-3-[3-methyl-4-(sulfooxy)but-2-en-1-yl]phenyl}acetic acid)

3D PDB for CFc000105900 (2-{4,6-dihydroxy-2-methoxy-3-[3-methyl-4-(sulfooxy)but-2-en-1-yl]phenyl}acetic acid)

SMILES for CFc000105900 (2-{4,6-dihydroxy-2-methoxy-3-[3-methyl-4-(sulfooxy)but-2-en-1-yl]phenyl}acetic acid)

INCHI for CFc000105900 (2-{4,6-dihydroxy-2-methoxy-3-[3-methyl-4-(sulfooxy)but-2-en-1-yl]phenyl}acetic acid)

Structure for CFc000105900 (2-{4,6-dihydroxy-2-methoxy-3-[3-methyl-4-(sulfooxy)but-2-en-1-yl]phenyl}acetic acid)

3D Structure for CFc000105900 (2-{4,6-dihydroxy-2-methoxy-3-[3-methyl-4-(sulfooxy)but-2-en-1-yl]phenyl}acetic acid)