ChemFOnt: Showing chemical card for 2-(1-{3,4-dihydroxy-5-[(sulfooxy)methyl]oxolan-2-yl}-1H-imidazol-4-yl)acetic acid (CFc000163650)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:54:40 UTC

Chemfont ID

CFc000163650

Molecule Identification

Common Name

2-(1-{3,4-dihydroxy-5-[(sulfooxy)methyl]oxolan-2-yl}-1H-imidazol-4-yl)acetic acid

Definition

2-(1-{3,4-dihydroxy-5-[(sulfooxy)methyl]oxolan-2-yl}-1H-imidazol-4-yl)acetic acid belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. 2-(1-{3,4-dihydroxy-5-[(sulfooxy)methyl]oxolan-2-yl}-1H-imidazol-4-yl)acetic acid is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(1-{3,4-dihydroxy-5-[(sulfooxy)methyl]oxolan-2-yl}-1H-imidazol-4-yl)acetate	Generator
2-(1-{3,4-dihydroxy-5-[(sulphooxy)methyl]oxolan-2-yl}-1H-imidazol-4-yl)acetate	Generator
2-(1-{3,4-dihydroxy-5-[(sulphooxy)methyl]oxolan-2-yl}-1H-imidazol-4-yl)acetic acid	Generator

Chemical Formula

C₁₀H₁₄N₂O₉S

Average Molecular Weight

338.29

Monoisotopic Molecular Weight

338.042001213

IUPAC Name

2-(1-{3,4-dihydroxy-5-[(sulfooxy)methyl]oxolan-2-yl}-1H-imidazol-4-yl)acetic acid

Traditional Name

(1-{3,4-dihydroxy-5-[(sulfooxy)methyl]oxolan-2-yl}imidazol-4-yl)acetic acid

CAS Registry Number

Not Available

SMILES

OC1C(COS(O)(=O)=O)OC(C1O)N1C=NC(CC(O)=O)=C1

InChI Identifier

InChI=1S/C10H14N2O9S/c13-7(14)1-5-2-12(4-11-5)10-9(16)8(15)6(21-10)3-20-22(17,18)19/h2,4,6,8-10,15-16H,1,3H2,(H,13,14)(H,17,18,19)

InChI Key

CNROAPOAVKMHTM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glucuronides

Alternative Parents

Substituents

1-o-glucuronide
O-glucuronide
Beta-hydroxy acid
Alpha-keto acid
Dicarboxylic acid or derivatives
Hydroxy acid
Keto acid
Monosaccharide
Oxane
Pyran
Sulfinic acid
Secondary alcohol
Carboxylic acid ester
Alkanesulfinic acid
Sulfinic acid derivative
Alkanesulfinic acid or derivatives
Ketone
Polyol
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Acetal
Alcohol
Organosulfur compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	10.1 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-3.9	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	6.16	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	168.41 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	66.54 m³·mol⁻¹	ChemAxon
Polarizability	29.71 Å³	ChemAxon
Number of Rings	2	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

HMDB0183278

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-(1-{3,4-dihydroxy-5-[(sulfooxy)methyl]oxolan-2-yl}-1H-imidazol-4-yl)acetic acid (CFc000163650)

MOL for CFc000163650 (2-(1-{3,4-dihydroxy-5-[(sulfooxy)methyl]oxolan-2-yl}-1H-imidazol-4-yl)acetic acid)

3D MOL for CFc000163650 (2-(1-{3,4-dihydroxy-5-[(sulfooxy)methyl]oxolan-2-yl}-1H-imidazol-4-yl)acetic acid)

3D SDF for CFc000163650 (2-(1-{3,4-dihydroxy-5-[(sulfooxy)methyl]oxolan-2-yl}-1H-imidazol-4-yl)acetic acid)

3D-SDF for CFc000163650 (2-(1-{3,4-dihydroxy-5-[(sulfooxy)methyl]oxolan-2-yl}-1H-imidazol-4-yl)acetic acid)

PDB for CFc000163650 (2-(1-{3,4-dihydroxy-5-[(sulfooxy)methyl]oxolan-2-yl}-1H-imidazol-4-yl)acetic acid)

3D PDB for CFc000163650 (2-(1-{3,4-dihydroxy-5-[(sulfooxy)methyl]oxolan-2-yl}-1H-imidazol-4-yl)acetic acid)

SMILES for CFc000163650 (2-(1-{3,4-dihydroxy-5-[(sulfooxy)methyl]oxolan-2-yl}-1H-imidazol-4-yl)acetic acid)

INCHI for CFc000163650 (2-(1-{3,4-dihydroxy-5-[(sulfooxy)methyl]oxolan-2-yl}-1H-imidazol-4-yl)acetic acid)

Structure for CFc000163650 (2-(1-{3,4-dihydroxy-5-[(sulfooxy)methyl]oxolan-2-yl}-1H-imidazol-4-yl)acetic acid)

3D Structure for CFc000163650 (2-(1-{3,4-dihydroxy-5-[(sulfooxy)methyl]oxolan-2-yl}-1H-imidazol-4-yl)acetic acid)