ChemFOnt: Showing chemical card for 4,5-dihydroxy-3-(sulfooxy)cyclohex-1-ene-1-carboxylic acid (CFc000110573)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:29:53 UTC

Chemfont ID

CFc000110573

Molecule Identification

Common Name

4,5-dihydroxy-3-(sulfooxy)cyclohex-1-ene-1-carboxylic acid

Definition

4,5-dihydroxy-3-(sulfooxy)cyclohex-1-ene-1-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid. It is generated by Sulfotransferase family cytosolic 2B member 1 (O00204) and Sulfotransferase enzymes via a sulfation-of-secondary-alcohol reaction. This sulfation-of-secondary-alcohol occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4,5-Dihydroxy-3-(sulfooxy)cyclohex-1-ene-1-carboxylate	Generator
4,5-Dihydroxy-3-(sulphooxy)cyclohex-1-ene-1-carboxylate	Generator
4,5-Dihydroxy-3-(sulphooxy)cyclohex-1-ene-1-carboxylic acid	Generator

Chemical Formula

C₇H₁₀O₈S

Average Molecular Weight

254.21

Monoisotopic Molecular Weight

254.009638456

IUPAC Name

4,5-dihydroxy-3-(sulfooxy)cyclohex-1-ene-1-carboxylic acid

Traditional Name

4,5-dihydroxy-3-(sulfooxy)cyclohex-1-ene-1-carboxylic acid

CAS Registry Number

None

SMILES

OC1CC(=CC(OS(O)(=O)=O)C1O)C(O)=O

InChI Identifier

InChI=1S/C7H10O8S/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H,12,13,14)

InChI Key

OPFOFYBCAALYMM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Sulfuric acid esters

Direct Parent

Sulfuric acid monoesters

Alternative Parents

Substituents

Cyclitol or derivatives
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
1,2-diol
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0130164)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	27.5 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-3.4	ChemAxon
logS	-0.97	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	141.36 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	48.95 m³·mol⁻¹	ChemAxon
Polarizability	21.18 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0130164

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB088982

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

131836365

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4,5-dihydroxy-3-(sulfooxy)cyclohex-1-ene-1-carboxylic acid (CFc000110573)

MOL for CFc000110573 (4,5-dihydroxy-3-(sulfooxy)cyclohex-1-ene-1-carboxylic acid)

3D MOL for CFc000110573 (4,5-dihydroxy-3-(sulfooxy)cyclohex-1-ene-1-carboxylic acid)

3D SDF for CFc000110573 (4,5-dihydroxy-3-(sulfooxy)cyclohex-1-ene-1-carboxylic acid)

3D-SDF for CFc000110573 (4,5-dihydroxy-3-(sulfooxy)cyclohex-1-ene-1-carboxylic acid)

PDB for CFc000110573 (4,5-dihydroxy-3-(sulfooxy)cyclohex-1-ene-1-carboxylic acid)

3D PDB for CFc000110573 (4,5-dihydroxy-3-(sulfooxy)cyclohex-1-ene-1-carboxylic acid)

SMILES for CFc000110573 (4,5-dihydroxy-3-(sulfooxy)cyclohex-1-ene-1-carboxylic acid)

INCHI for CFc000110573 (4,5-dihydroxy-3-(sulfooxy)cyclohex-1-ene-1-carboxylic acid)

Structure for CFc000110573 (4,5-dihydroxy-3-(sulfooxy)cyclohex-1-ene-1-carboxylic acid)

3D Structure for CFc000110573 (4,5-dihydroxy-3-(sulfooxy)cyclohex-1-ene-1-carboxylic acid)