ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-{3-hydroxy-3-methyl-4-[(sulfooxy)thio(carbonoimidyl)]butoxy}oxane-2-carboxylic acid (CFc000149901)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:32:08 UTC

Chemfont ID

CFc000149901

Molecule Identification

Common Name

3,4,5-trihydroxy-6-{3-hydroxy-3-methyl-4-[(sulfooxy)thio(carbonoimidyl)]butoxy}oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-{3-hydroxy-3-methyl-4-[(sulfooxy)thio(carbonoimidyl)]butoxy}oxane-2-carboxylic acid belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-{3-hydroxy-3-methyl-4-[(sulfooxy)thio(carbonoimidyl)]butoxy}oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-{3-hydroxy-3-methyl-4-[(sulfooxy)thio(carbonoimidyl)]butoxy}oxane-2-carboxylate	Generator
3,4,5-Trihydroxy-6-{3-hydroxy-3-methyl-4-[(sulphooxy)thio(carbonoimidyl)]butoxy}oxane-2-carboxylate	Generator
3,4,5-Trihydroxy-6-{3-hydroxy-3-methyl-4-[(sulphooxy)thio(carbonoimidyl)]butoxy}oxane-2-carboxylic acid	Generator

Chemical Formula

C₁₂H₂₁NO₁₂S₂

Average Molecular Weight

435.42

Monoisotopic Molecular Weight

435.050517468

IUPAC Name

3,4,5-trihydroxy-6-{3-hydroxy-3-methyl-4-[(sulfooxy)thio(carbonoimidyl)]butoxy}oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-{3-hydroxy-3-methyl-4-[sulfooxythio(carbonoimidyl)]butoxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(O)(CCOC1OC(C(O)C(O)C1O)C(O)=O)CC(S)=NOS(O)(=O)=O

InChI Identifier

InChI=1S/C12H21NO12S2/c1-12(19,4-5(26)13-25-27(20,21)22)2-3-23-11-8(16)6(14)7(15)9(24-11)10(17)18/h6-9,11,14-16,19H,2-4H2,1H3,(H,13,26)(H,17,18)(H,20,21,22)

InChI Key

ILUDPIVRMQEVHD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Hydroxy acid
Monosaccharide
Pyran
Oxane
Tertiary alcohol
Organic sulfuric acid or derivatives
Thiohydroximic acid or derivatives
Secondary alcohol
Alkylthiol
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Organoheterocyclic compound
Polyol
Organic oxide
Organopnictogen compound
Hydrocarbon derivative
Organic nitrogen compound
Organooxygen compound
Organic oxygen compound
Carbonyl group
Alcohol
Organonitrogen compound
Organosulfur compound
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	2.97 g/L	ALOGPS
logP	-0.96	ALOGPS
logP	-4.2	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	212.64 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	87.02 m³·mol⁻¹	ChemAxon
Polarizability	38.84 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0169493

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 3,4,5-trihydroxy-6-{3-hydroxy-3-methyl-4-[(sulfooxy)thio(carbonoimidyl)]butoxy}oxane-2-carboxylic acid (CFc000149901)

MOL for CFc000149901 (3,4,5-trihydroxy-6-{3-hydroxy-3-methyl-4-[(sulfooxy)thio(carbonoimidyl)]butoxy}oxane-2-carboxylic acid)

3D MOL for CFc000149901 (3,4,5-trihydroxy-6-{3-hydroxy-3-methyl-4-[(sulfooxy)thio(carbonoimidyl)]butoxy}oxane-2-carboxylic acid)

3D SDF for CFc000149901 (3,4,5-trihydroxy-6-{3-hydroxy-3-methyl-4-[(sulfooxy)thio(carbonoimidyl)]butoxy}oxane-2-carboxylic acid)

3D-SDF for CFc000149901 (3,4,5-trihydroxy-6-{3-hydroxy-3-methyl-4-[(sulfooxy)thio(carbonoimidyl)]butoxy}oxane-2-carboxylic acid)

PDB for CFc000149901 (3,4,5-trihydroxy-6-{3-hydroxy-3-methyl-4-[(sulfooxy)thio(carbonoimidyl)]butoxy}oxane-2-carboxylic acid)

3D PDB for CFc000149901 (3,4,5-trihydroxy-6-{3-hydroxy-3-methyl-4-[(sulfooxy)thio(carbonoimidyl)]butoxy}oxane-2-carboxylic acid)

SMILES for CFc000149901 (3,4,5-trihydroxy-6-{3-hydroxy-3-methyl-4-[(sulfooxy)thio(carbonoimidyl)]butoxy}oxane-2-carboxylic acid)

INCHI for CFc000149901 (3,4,5-trihydroxy-6-{3-hydroxy-3-methyl-4-[(sulfooxy)thio(carbonoimidyl)]butoxy}oxane-2-carboxylic acid)

Structure for CFc000149901 (3,4,5-trihydroxy-6-{3-hydroxy-3-methyl-4-[(sulfooxy)thio(carbonoimidyl)]butoxy}oxane-2-carboxylic acid)

3D Structure for CFc000149901 (3,4,5-trihydroxy-6-{3-hydroxy-3-methyl-4-[(sulfooxy)thio(carbonoimidyl)]butoxy}oxane-2-carboxylic acid)