ChemFOnt: Showing chemical card for (2S)-2-hydroxy-5-[(1-hydroxyethylidene)amino]-4-(sulfooxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (CFc000136357)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:09:51 UTC

Chemfont ID

CFc000136357

Molecule Identification

Common Name

(2S)-2-hydroxy-5-[(1-hydroxyethylidene)amino]-4-(sulfooxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

Definition

(2S)-2-hydroxy-5-[(1-hydroxyethylidene)amino]-4-(sulfooxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid belongs to the class of organic compounds known as neuraminic acids. These are carbohydrate derivatives containing a neuraminic acid moiety. Based on a literature review very few articles have been published on (2S)-2-hydroxy-5-[(1-hydroxyethylidene)amino]-4-(sulfooxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S)-2-Hydroxy-5-[(1-hydroxyethylidene)amino]-4-(sulfooxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate	Generator
(2S)-2-Hydroxy-5-[(1-hydroxyethylidene)amino]-4-(sulphooxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate	Generator
(2S)-2-Hydroxy-5-[(1-hydroxyethylidene)amino]-4-(sulphooxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid	Generator

Chemical Formula

C₁₁H₁₉NO₁₂S

Average Molecular Weight

389.33

Monoisotopic Molecular Weight

389.06279623

IUPAC Name

(2S)-2-hydroxy-5-[(1-hydroxyethylidene)amino]-4-(sulfooxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

Traditional Name

(2S)-2-hydroxy-5-[(1-hydroxyethylidene)amino]-4-(sulfooxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C11H19NO12S/c1-4(14)12-7-6(24-25(20,21)22)2-11(19,10(17)18)23-9(7)8(16)5(15)3-13/h5-9,13,15-16,19H,2-3H2,1H3,(H,12,14)(H,17,18)(H,20,21,22)/t5?,6?,7?,8?,9?,11-/m0/s1

InChI Key

VUNDHWCNHCZFQL-RASJKGJYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as neuraminic acids. These are carbohydrate derivatives containing a neuraminic acid moiety.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Neuraminic acids

Alternative Parents

Substituents

Neuraminic acid
C-glucuronide
C-glycosyl compound
Glycosyl compound
Alpha-hydroxy acid
Hydroxy acid
Oxane
Pyran
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Carboximidic acid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Polyol
Organic oxide
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Primary alcohol
Organonitrogen compound
Alcohol
Organopnictogen 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	40 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-4.1	ChemAxon
logS	-0.99	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	1.73	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	223.64 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	74.29 m³·mol⁻¹	ChemAxon
Polarizability	33.65 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

HMDB0155949

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 (2S)-2-hydroxy-5-[(1-hydroxyethylidene)amino]-4-(sulfooxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (CFc000136357)

MOL for CFc000136357 ((2S)-2-hydroxy-5-[(1-hydroxyethylidene)amino]-4-(sulfooxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid)

3D MOL for CFc000136357 ((2S)-2-hydroxy-5-[(1-hydroxyethylidene)amino]-4-(sulfooxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid)

3D SDF for CFc000136357 ((2S)-2-hydroxy-5-[(1-hydroxyethylidene)amino]-4-(sulfooxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid)

3D-SDF for CFc000136357 ((2S)-2-hydroxy-5-[(1-hydroxyethylidene)amino]-4-(sulfooxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid)

PDB for CFc000136357 ((2S)-2-hydroxy-5-[(1-hydroxyethylidene)amino]-4-(sulfooxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid)

3D PDB for CFc000136357 ((2S)-2-hydroxy-5-[(1-hydroxyethylidene)amino]-4-(sulfooxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid)

SMILES for CFc000136357 ((2S)-2-hydroxy-5-[(1-hydroxyethylidene)amino]-4-(sulfooxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid)

INCHI for CFc000136357 ((2S)-2-hydroxy-5-[(1-hydroxyethylidene)amino]-4-(sulfooxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid)

Structure for CFc000136357 ((2S)-2-hydroxy-5-[(1-hydroxyethylidene)amino]-4-(sulfooxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid)

3D Structure for CFc000136357 ((2S)-2-hydroxy-5-[(1-hydroxyethylidene)amino]-4-(sulfooxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid)