ContaminantDB: Methyl (2S,4S,5R,6R)-5-(acetylamino)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydro-2H-pyran-2-carboxylate hydrate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 12:24:45 UTC

Update Date

2026-03-27 01:40:58 UTC

Accession Number

CHEM044603

Identification

Common Name

Methyl (2S,4S,5R,6R)-5-(acetylamino)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydro-2H-pyran-2-carboxylate hydrate

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-[4,6-Dihydroxy-6-(methoxycarbonyl)-2-(1,2,3-trihydroxypropyl)oxan-3-yl]ethanimidate	Generator

Chemical Formula

C₁₂H₂₁NO₉

Average Molecular Mass

323.298 g/mol

Monoisotopic Mass

323.122 g/mol

CAS Registry Number

50998-13-5

IUPAC Name

N-[4,6-dihydroxy-6-(methoxycarbonyl)-2-(1,2,3-trihydroxypropyl)oxan-3-yl]ethanimidic acid

Traditional Name

N-[4,6-dihydroxy-6-(methoxycarbonyl)-2-(1,2,3-trihydroxypropyl)oxan-3-yl]ethanimidic acid

SMILES

COC(=O)C1(O)CC(O)C(N=C(C)O)C(O1)C(O)C(O)CO

InChI Identifier

InChI=1S/C12H21NO9/c1-5(15)13-8-6(16)3-12(20,11(19)21-2)22-10(8)9(18)7(17)4-14/h6-10,14,16-18,20H,3-4H2,1-2H3,(H,13,15)

InChI Key

BKZQMWNJESHHSA-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as n-acylneuraminic acids and derivatives. These are neuraminic acids (or derivatives thereof) carrying an N-acyl substituent.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

N-acylneuraminic acids and derivatives

Alternative Parents

Substituents

N-acylneuraminic acid or derivatives
C-glucuronide
C-glycosyl compound
Glycosyl compound
Pyran
Oxane
Acetamide
Methyl ester
Carboxamide group
Carboxylic acid ester
Hemiacetal
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Polyol
Hydrocarbon derivative
Alcohol
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Organonitrogen compound
Primary alcohol
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	71.1 g/L	ALOGPS
logP	-2.2	ALOGPS
logP	-2.6	ChemAxon
logS	-0.66	ALOGPS
pKa (Strongest Acidic)	5.67	ChemAxon
pKa (Strongest Basic)	2.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	169.27 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	69.07 m³·mol⁻¹	ChemAxon
Polarizability	29.84 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0c00-1079000000-794c28d7e3a6b9dd764b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-7092000000-9c08b1482a236346495f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9230000000-3941876a9542240123f3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01po-3492000000-2a2d20cb09cb5d4a009a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-3910000000-d6e34aa22795b31e70f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9400000000-ddfb623ed7bb1b8ef267	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

3383006

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Methyl (2S,4S,5R,6R)-5-(acetylamino)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydro-2H-pyran-2-carboxylate hydrate (CHEM044603)

Structure for CHEM044603: Methyl (2S,4S,5R,6R)-5-(acetylamino)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydro-2H-pyran-2-carboxylate hydrate