ChemFOnt: Showing chemical card for (2R)-6-[1,2-dihydroxy-3-(sulfooxy)propyl]-2-hydroxy-5-[(1-hydroxyethylidene)amino]-4-oxooxane-2-carboxylic acid (CFc000141887)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:18:29 UTC

Chemfont ID

CFc000141887

Molecule Identification

Common Name

(2R)-6-[1,2-dihydroxy-3-(sulfooxy)propyl]-2-hydroxy-5-[(1-hydroxyethylidene)amino]-4-oxooxane-2-carboxylic acid

Definition

(2R)-6-[1,2-dihydroxy-3-(sulfooxy)propyl]-2-hydroxy-5-[(1-hydroxyethylidene)amino]-4-oxooxane-2-carboxylic acid belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond. Based on a literature review very few articles have been published on (2R)-6-[1,2-dihydroxy-3-(sulfooxy)propyl]-2-hydroxy-5-[(1-hydroxyethylidene)amino]-4-oxooxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2R)-6-[1,2-Dihydroxy-3-(sulfooxy)propyl]-2-hydroxy-5-[(1-hydroxyethylidene)amino]-4-oxooxane-2-carboxylate	Generator
(2R)-6-[1,2-Dihydroxy-3-(sulphooxy)propyl]-2-hydroxy-5-[(1-hydroxyethylidene)amino]-4-oxooxane-2-carboxylate	Generator
(2R)-6-[1,2-Dihydroxy-3-(sulphooxy)propyl]-2-hydroxy-5-[(1-hydroxyethylidene)amino]-4-oxooxane-2-carboxylic acid	Generator

Chemical Formula

C₁₁H₁₇NO₁₂S

Average Molecular Weight

387.31

Monoisotopic Molecular Weight

387.047146165

IUPAC Name

(2R)-6-[1,2-dihydroxy-3-(sulfooxy)propyl]-2-hydroxy-5-[(1-hydroxyethylidene)amino]-4-oxooxane-2-carboxylic acid

Traditional Name

(2R)-6-[1,2-dihydroxy-3-(sulfooxy)propyl]-2-hydroxy-5-[(1-hydroxyethylidene)amino]-4-oxooxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]C(O)(COS(O)(=O)=O)C([H])(O)C1([H])O[C@](O)(CC(=O)C1([H])N=C(C)O)C(O)=O

InChI Identifier

InChI=1S/C11H17NO12S/c1-4(13)12-7-5(14)2-11(19,10(17)18)24-9(7)8(16)6(15)3-23-25(20,21)22/h6-9,15-16,19H,2-3H2,1H3,(H,12,13)(H,17,18)(H,20,21,22)/t6?,7?,8?,9?,11-/m1/s1

InChI Key

WMPJOJMPPFTBOF-TVXREQQJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

C-glycosyl compounds

Alternative Parents

Substituents

C-glycosyl compound
Amino saccharide
Alpha-hydroxy acid
Hydroxy acid
Oxane
Pyran
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Alkyl sulfate
Organic sulfuric acid or derivatives
1,2-diol
Hemiacetal
Ketone
Secondary alcohol
Cyclic ketone
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Oxacycle
Organic nitrogen compound
Alcohol
Organic oxide
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
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	24.6 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-3.7	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	0.57	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	220.48 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	73.7 m³·mol⁻¹	ChemAxon
Polarizability	32.86 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

HMDB0161479

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 (2R)-6-[1,2-dihydroxy-3-(sulfooxy)propyl]-2-hydroxy-5-[(1-hydroxyethylidene)amino]-4-oxooxane-2-carboxylic acid (CFc000141887)

MOL for CFc000141887 ((2R)-6-[1,2-dihydroxy-3-(sulfooxy)propyl]-2-hydroxy-5-[(1-hydroxyethylidene)amino]-4-oxooxane-2-carboxylic acid)

3D MOL for CFc000141887 ((2R)-6-[1,2-dihydroxy-3-(sulfooxy)propyl]-2-hydroxy-5-[(1-hydroxyethylidene)amino]-4-oxooxane-2-carboxylic acid)

3D SDF for CFc000141887 ((2R)-6-[1,2-dihydroxy-3-(sulfooxy)propyl]-2-hydroxy-5-[(1-hydroxyethylidene)amino]-4-oxooxane-2-carboxylic acid)

3D-SDF for CFc000141887 ((2R)-6-[1,2-dihydroxy-3-(sulfooxy)propyl]-2-hydroxy-5-[(1-hydroxyethylidene)amino]-4-oxooxane-2-carboxylic acid)

PDB for CFc000141887 ((2R)-6-[1,2-dihydroxy-3-(sulfooxy)propyl]-2-hydroxy-5-[(1-hydroxyethylidene)amino]-4-oxooxane-2-carboxylic acid)

3D PDB for CFc000141887 ((2R)-6-[1,2-dihydroxy-3-(sulfooxy)propyl]-2-hydroxy-5-[(1-hydroxyethylidene)amino]-4-oxooxane-2-carboxylic acid)

SMILES for CFc000141887 ((2R)-6-[1,2-dihydroxy-3-(sulfooxy)propyl]-2-hydroxy-5-[(1-hydroxyethylidene)amino]-4-oxooxane-2-carboxylic acid)

INCHI for CFc000141887 ((2R)-6-[1,2-dihydroxy-3-(sulfooxy)propyl]-2-hydroxy-5-[(1-hydroxyethylidene)amino]-4-oxooxane-2-carboxylic acid)

Structure for CFc000141887 ((2R)-6-[1,2-dihydroxy-3-(sulfooxy)propyl]-2-hydroxy-5-[(1-hydroxyethylidene)amino]-4-oxooxane-2-carboxylic acid)

3D Structure for CFc000141887 ((2R)-6-[1,2-dihydroxy-3-(sulfooxy)propyl]-2-hydroxy-5-[(1-hydroxyethylidene)amino]-4-oxooxane-2-carboxylic acid)