ContaminantDB: N-Acetylasparagine

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

Record Information

Version

1.0

Creation Date

2016-05-26 07:09:41 UTC

Update Date

2016-11-09 01:21:25 UTC

Accession Number

CHEM036021

Identification

Common Name

N-Acetylasparagine

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
N-Acetyl-L-asparagine	MeSH
N-Acetylasparagine, (14)C-labeled	MeSH
N-Acetylasparagine, (D)-isomer	MeSH
N-Acetylasparagine, (D,L)-isomer	MeSH
AcAsn	HMDB
N2-Acetyl-L-asparagine	HMDB
(2S)-3-(C-Hydroxycarbonimidoyl)-2-[(1-hydroxyethylidene)amino]propanoate	Generator, HMDB
N-Acetylasparagine	MeSH

Chemical Formula

C₆H₁₀N₂O₄

Average Molecular Mass

174.155 g/mol

Monoisotopic Mass

174.064 g/mol

CAS Registry Number

4033-40-3

IUPAC Name

(2S)-3-carbamoyl-2-acetamidopropanoic acid

Traditional Name

L-asparagine, N -acetyl-

SMILES

CC(=O)N[C@@H](CC(N)=O)C(O)=O

InChI Identifier

InChI=1S/C6H10N2O4/c1-3(9)8-4(6(11)12)2-5(7)10/h4H,2H2,1H3,(H2,7,10)(H,8,9)(H,11,12)/t4-/m0/s1

InChI Key

HXFOXFJUNFFYMO-BYPYZUCNSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as asparagine and derivatives. Asparagine and derivatives are compounds containing asparagine or a derivative thereof resulting from reaction of asparagine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Asparagine and derivatives

Alternative Parents

Substituents

Asparagine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Fatty amide
Fatty acyl
Fatty acid
Acetamide
Carboxamide group
Primary carboxylic acid amide
Secondary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Organonitrogen compound
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	20.8 g/L	ALOGPS
logP	-2.2	ALOGPS
logP	-2.2	ChemAxon
logS	-0.92	ALOGPS
pKa (Strongest Acidic)	3.64	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	109.49 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	37.8 m³·mol⁻¹	ChemAxon
Polarizability	15.8 Å³	ChemAxon
Number of Rings	0	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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9300000000-b13eeaca2c25cbc9f456	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00r6-9420000000-604cb710b20d05a3f618	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-053i-5900000000-fb6ca749095a56c9fa37	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9100000000-ef6824e63e48346ecf8e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-3dbf3137475280540961	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0079-9100000000-a4dad880a6e4b4d6ac75	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-002f-9200000000-d35b92f28a03db1fd982	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-a5eac1a53960cd1ad60f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-5900000000-77b89c142f9423474561	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-052o-9200000000-7e4f917fad36828834b2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0a4l-9300000000-646c48424a1ee9c66039	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-0a4i-4900000000-650cda900598467adb02	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-8900000000-c31a1a62d30990efa330	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-006x-9000000000-b6d08a6edb5bb0eaf145	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0019-9600000000-0d65a0348f56236d70a5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0006-9000000000-d233e6273ffebdf206e4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 0V, Positive	splash10-054k-0900000000-a2758ee224d2782967f7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-01q3-9300000000-c18cfead66066718c9e0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 0V, Positive	splash10-056s-0900000000-18425d848f34e94f4523	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0019-9500000000-5ba169884f12213ef686	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-007c-9000000000-bf8a80be7a8d980ac568	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a6r-0900000000-8c813627aa0389206361	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0cg0-3900000000-47d73a3d4010aae93586	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0079-9100000000-d7309e40e7520eb65fff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-ef08da45f088072696bd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-06rx-6900000000-202909feace18174ddf3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-4f702074e5ce12c24940	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
1D NMR	13C 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

HMDB0006028

FooDB ID

FDB023807

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

90090

ChEBI ID

Not Available

PubChem Compound ID

99715

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

N-Acetylasparagine (CHEM036021)

Structure for CHEM036021: N-Acetylasparagine