ChemFOnt: Showing chemical card for 1,3,4-trihydroxy-5-(sulfooxy)cyclohexane-1-carboxylic acid (CFc000157495)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:44:11 UTC

Chemfont ID

CFc000157495

Molecule Identification

Common Name

1,3,4-trihydroxy-5-(sulfooxy)cyclohexane-1-carboxylic acid

Definition

1,3,4-trihydroxy-5-(sulfooxy)cyclohexane-1-carboxylic acid belongs to the class of organic compounds known as quinic acids and derivatives. Quinic acids and derivatives are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, and 5, as well as a carboxylic acid at position 1. Based on a literature review very few articles have been published on 1,3,4-trihydroxy-5-(sulfooxy)cyclohexane-1-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,3,4-Trihydroxy-5-(sulfooxy)cyclohexane-1-carboxylate	Generator
1,3,4-Trihydroxy-5-(sulphooxy)cyclohexane-1-carboxylate	Generator
1,3,4-Trihydroxy-5-(sulphooxy)cyclohexane-1-carboxylic acid	Generator

Chemical Formula

C₇H₁₂O₉S

Average Molecular Weight

272.22

Monoisotopic Molecular Weight

272.02020314

IUPAC Name

1,3,4-trihydroxy-5-(sulfooxy)cyclohexane-1-carboxylic acid

Traditional Name

1,3,4-trihydroxy-5-(sulfooxy)cyclohexane-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C7H12O9S/c8-3-1-7(12,6(10)11)2-4(5(3)9)16-17(13,14)15/h3-5,8-9,12H,1-2H2,(H,10,11)(H,13,14,15)

InChI Key

POTBCHHJMMIUHT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinic acids and derivatives. Quinic acids and derivatives are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, And 5, as well as a carboxylic acid at position 1.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Quinic acids and derivatives

Alternative Parents

Substituents

Quinic acid
Cyclohexanol
Alpha-hydroxy acid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Hydroxy acid
Tertiary alcohol
Organic sulfuric acid or derivatives
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Polyol
Monocarboxylic acid or derivatives
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	138 g/L	ALOGPS
logP	-2.2	ALOGPS
logP	-4.5	ChemAxon
logS	-0.3	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	161.59 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	49.7 m³·mol⁻¹	ChemAxon
Polarizability	22.51 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

HMDB0177087

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 1,3,4-trihydroxy-5-(sulfooxy)cyclohexane-1-carboxylic acid (CFc000157495)

MOL for CFc000157495 (1,3,4-trihydroxy-5-(sulfooxy)cyclohexane-1-carboxylic acid)

3D MOL for CFc000157495 (1,3,4-trihydroxy-5-(sulfooxy)cyclohexane-1-carboxylic acid)

3D SDF for CFc000157495 (1,3,4-trihydroxy-5-(sulfooxy)cyclohexane-1-carboxylic acid)

3D-SDF for CFc000157495 (1,3,4-trihydroxy-5-(sulfooxy)cyclohexane-1-carboxylic acid)

PDB for CFc000157495 (1,3,4-trihydroxy-5-(sulfooxy)cyclohexane-1-carboxylic acid)

3D PDB for CFc000157495 (1,3,4-trihydroxy-5-(sulfooxy)cyclohexane-1-carboxylic acid)

SMILES for CFc000157495 (1,3,4-trihydroxy-5-(sulfooxy)cyclohexane-1-carboxylic acid)

INCHI for CFc000157495 (1,3,4-trihydroxy-5-(sulfooxy)cyclohexane-1-carboxylic acid)

Structure for CFc000157495 (1,3,4-trihydroxy-5-(sulfooxy)cyclohexane-1-carboxylic acid)

3D Structure for CFc000157495 (1,3,4-trihydroxy-5-(sulfooxy)cyclohexane-1-carboxylic acid)