ChemFOnt: Showing chemical card for (2S)-6-[3-({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]propanoyl}oxy)-1,2-dihydroxypropyl]-2,4-dihydroxy-5-[(1-hydroxyethylidene)amino]oxane-2-carboxylic acid (CFc000141848)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:18:26 UTC

Chemfont ID

CFc000141848

Molecule Identification

Common Name

(2S)-6-[3-({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]propanoyl}oxy)-1,2-dihydroxypropyl]-2,4-dihydroxy-5-[(1-hydroxyethylidene)amino]oxane-2-carboxylic acid

Definition

(2S)-6-[3-({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]propanoyl}oxy)-1,2-dihydroxypropyl]-2,4-dihydroxy-5-[(1-hydroxyethylidene)amino]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)-6-[3-({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]propanoyl}oxy)-1,2-dihydroxypropyl]-2,4-dihydroxy-5-[(1-hydroxyethylidene)amino]oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S)-6-[3-({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]propanoyl}oxy)-1,2-dihydroxypropyl]-2,4-dihydroxy-5-[(1-hydroxyethylidene)amino]oxane-2-carboxylate	Generator

Chemical Formula

C₂₀H₃₁NO₁₇

Average Molecular Weight

557.458

Monoisotopic Molecular Weight

557.159198542

IUPAC Name

(2S)-6-[3-({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]propanoyl}oxy)-1,2-dihydroxypropyl]-2,4-dihydroxy-5-[(1-hydroxyethylidene)amino]oxane-2-carboxylic acid

Traditional Name

(2S)-6-[3-({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]propanoyl}oxy)-1,2-dihydroxypropyl]-2,4-dihydroxy-5-[(1-hydroxyethylidene)amino]oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]C(O)(COC(=O)C([H])(C)OC1([H])OC([H])(C(O)=O)C([H])(O)C([H])(O)C1([H])O)C([H])(O)C1([H])O[C@@](O)(CC([H])(O)C1([H])N=C(C)O)C(O)=O

InChI Identifier

InChI=1S/C20H31NO17/c1-5(36-18-13(28)11(26)12(27)15(37-18)16(29)30)17(31)35-4-8(24)10(25)14-9(21-6(2)22)7(23)3-20(34,38-14)19(32)33/h5,7-15,18,23-28,34H,3-4H2,1-2H3,(H,21,22)(H,29,30)(H,32,33)/t5?,7?,8?,9?,10?,11?,12?,13?,14?,15?,18?,20-/m0/s1

InChI Key

MJJPAYLNOWWONT-YISOVBKGSA-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
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
C-glycosyl compound
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
Beta-hydroxy acid
Pyran
Oxane
Alpha-hydroxy acid
Hydroxy acid
Monosaccharide
Secondary alcohol
Carboxylic acid ester
Hemiacetal
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Acetal
Carboxylic acid
Polyol
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organonitrogen compound
Carbonyl group
Organopnictogen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Alcohol
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	28.3 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-4.4	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	2.74	ChemAxon
pKa (Strongest Basic)	1.98	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	302.79 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	111.93 m³·mol⁻¹	ChemAxon
Polarizability	49.91 Å³	ChemAxon
Number of Rings	2	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

HMDB0161440

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)-6-[3-({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]propanoyl}oxy)-1,2-dihydroxypropyl]-2,4-dihydroxy-5-[(1-hydroxyethylidene)amino]oxane-2-carboxylic acid (CFc000141848)

MOL for CFc000141848 ((2S)-6-[3-({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]propanoyl}oxy)-1,2-dihydroxypropyl]-2,4-dihydroxy-5-[(1-hydroxyethylidene)amino]oxane-2-carboxylic acid)

3D MOL for CFc000141848 ((2S)-6-[3-({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]propanoyl}oxy)-1,2-dihydroxypropyl]-2,4-dihydroxy-5-[(1-hydroxyethylidene)amino]oxane-2-carboxylic acid)

3D SDF for CFc000141848 ((2S)-6-[3-({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]propanoyl}oxy)-1,2-dihydroxypropyl]-2,4-dihydroxy-5-[(1-hydroxyethylidene)amino]oxane-2-carboxylic acid)

3D-SDF for CFc000141848 ((2S)-6-[3-({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]propanoyl}oxy)-1,2-dihydroxypropyl]-2,4-dihydroxy-5-[(1-hydroxyethylidene)amino]oxane-2-carboxylic acid)

PDB for CFc000141848 ((2S)-6-[3-({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]propanoyl}oxy)-1,2-dihydroxypropyl]-2,4-dihydroxy-5-[(1-hydroxyethylidene)amino]oxane-2-carboxylic acid)

3D PDB for CFc000141848 ((2S)-6-[3-({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]propanoyl}oxy)-1,2-dihydroxypropyl]-2,4-dihydroxy-5-[(1-hydroxyethylidene)amino]oxane-2-carboxylic acid)

SMILES for CFc000141848 ((2S)-6-[3-({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]propanoyl}oxy)-1,2-dihydroxypropyl]-2,4-dihydroxy-5-[(1-hydroxyethylidene)amino]oxane-2-carboxylic acid)

INCHI for CFc000141848 ((2S)-6-[3-({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]propanoyl}oxy)-1,2-dihydroxypropyl]-2,4-dihydroxy-5-[(1-hydroxyethylidene)amino]oxane-2-carboxylic acid)

Structure for CFc000141848 ((2S)-6-[3-({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]propanoyl}oxy)-1,2-dihydroxypropyl]-2,4-dihydroxy-5-[(1-hydroxyethylidene)amino]oxane-2-carboxylic acid)

3D Structure for CFc000141848 ((2S)-6-[3-({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]propanoyl}oxy)-1,2-dihydroxypropyl]-2,4-dihydroxy-5-[(1-hydroxyethylidene)amino]oxane-2-carboxylic acid)