ContaminantDB: 1,6-anhydro-N-acetyl-β-muramate

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

Record Information

Version

1.0

Creation Date

2016-05-27 01:42:12 UTC

Update Date

2016-11-09 01:22:32 UTC

Accession Number

CHEM041796

Identification

Common Name

1,6-anhydro-N-acetyl-β-muramate

Class

Small Molecule

Description

A monocarboxylic acid anion obtained by removal of a proton from the carboxy group of 1,6-anhydro-N-acetyl-beta-muramic acid.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,6-Anhydro-N-acetyl-b-muramate	Generator
1,6-Anhydro-N-acetyl-b-muramic acid	Generator
1,6-Anhydro-N-acetyl-beta-muramic acid	Generator
1,6-Anhydro-N-acetyl-β-muramate	Generator
1,6-Anhydro-N-acetyl-β-muramic acid	Generator

Chemical Formula

C₁₁H₁₆NO₇

Average Molecular Mass

274.247 g/mol

Monoisotopic Mass

274.093 g/mol

CAS Registry Number

Not Available

IUPAC Name

N-[(1R,2S,3R,4R,5R)-3-[(1R)-1-carboxyethoxy]-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]ethanecarboximidate

Traditional Name

N-[(1R,2S,3R,4R,5R)-3-[(1R)-1-carboxyethoxy]-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]ethanecarboximidate

SMILES

C[C@@H](O[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@@H]1N=C(C)[O-])C(O)=O

InChI Identifier

InChI=1S/C11H17NO7/c1-4(10(15)16)18-9-7(12-5(2)13)11-17-3-6(19-11)8(9)14/h4,6-9,11,14H,3H2,1-2H3,(H,12,13)(H,15,16)/p-1/t4-,6-,7-,8-,9-,11-/m1/s1

InChI Key

ZFEGYUMHFZOYIY-YVNCZSHWSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxepanes

Sub Class

Not Available

Direct Parent

Oxepanes

Alternative Parents

Substituents

Oxepane
Monosaccharide
Oxane
Meta-dioxolane
Acetamide
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Acetal
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organic oxygen compound
Carbonyl group
Alcohol
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Organic anion
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

carbohydrate acid derivative anion (CHEBI:58690 )
monocarboxylic acid anion (CHEBI:58690 )

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	45.9 g/L	ALOGPS
logP	-0.68	ALOGPS
logP	-0.55	ChemAxon
logS	-0.8	ALOGPS
pKa (Strongest Acidic)	3.54	ChemAxon
pKa (Strongest Basic)	1.36	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	120.64 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	69.92 m³·mol⁻¹	ChemAxon
Polarizability	25.26 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	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, Negative	splash10-0ab9-0090000000-1e65084a62935b7e46bc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zmi-3590000000-eed910643835c85b623c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05i1-8900000000-467d3aaf3f79c5bbd13a	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	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

HMDB0304012

FooDB ID

FDB030195

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

CPD0-882

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

4883322

ChEBI ID

58690

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

ECMDB21509

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

1,6-anhydro-N-acetyl-β-muramate (CHEM041796)

Structure for CHEM041796: 1,6-anhydro-N-acetyl-β-muramate