ChemFOnt: Showing chemical card for 1,6-anhydro-N-acetyl-beta-muramate (CFc000283528)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:36:53 UTC

Chemfont ID

CFc000283528

Molecule Identification

Common Name

1,6-anhydro-N-acetyl-beta-muramate

Definition

1,6-anhydro-n-acetyl-beta-muramate is a member of the class of 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. 1,6-anhydro-n-acetyl-beta-muramate is soluble (in water) and a weakly acidic compound (based on its pKa). 1,6-anhydro-n-acetyl-beta-muramate can be found in a number of food items such as lovage, french plantain, ceylon cinnamon, and garden cress, which makes 1,6-anhydro-n-acetyl-beta-muramate a potential biomarker for the consumption of these food products.

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 Weight

274.2472

Monoisotopic Molecular Weight

274.092676871

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

CAS Registry Number

Not Available

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 )

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0304012

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB030195

KNApSAcK ID

Not Available

Chemspider ID

4883322

KEGG Compound ID

Not Available

BioCyc ID

CPD0-882

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

58690

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1,6-anhydro-N-acetyl-beta-muramate (CFc000283528)

MOL for CFc000283528 (1,6-anhydro-N-acetyl-beta-muramate)

3D MOL for CFc000283528 (1,6-anhydro-N-acetyl-beta-muramate)

3D SDF for CFc000283528 (1,6-anhydro-N-acetyl-beta-muramate)

3D-SDF for CFc000283528 (1,6-anhydro-N-acetyl-beta-muramate)

PDB for CFc000283528 (1,6-anhydro-N-acetyl-beta-muramate)

3D PDB for CFc000283528 (1,6-anhydro-N-acetyl-beta-muramate)

SMILES for CFc000283528 (1,6-anhydro-N-acetyl-beta-muramate)

INCHI for CFc000283528 (1,6-anhydro-N-acetyl-beta-muramate)

Structure for CFc000283528 (1,6-anhydro-N-acetyl-beta-muramate)

3D Structure for CFc000283528 (1,6-anhydro-N-acetyl-beta-muramate)