Showing metabocard for n-Acetylasparagine (BMDB0006028)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:19:44 UTC
Update Date2020-04-22 15:16:42 UTC
BMDB IDBMDB0006028
Secondary Accession Numbers
  • BMDB06028
Metabolite Identification
Common Namen-Acetylasparagine
DescriptionN-Acetylasparagine 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. Based on a literature review very few articles have been published on N-Acetylasparagine.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
N-Acetyl-L-asparagineMeSH
N-Acetylasparagine, (14)C-labeledMeSH
N-Acetylasparagine, (D)-isomerMeSH
N-Acetylasparagine, (D,L)-isomerMeSH
AcAsnHMDB
N2-Acetyl-L-asparagineHMDB
(2S)-3-(C-Hydroxycarbonimidoyl)-2-[(1-hydroxyethylidene)amino]propanoateGenerator, HMDB
N-AcetylasparagineMeSH
Chemical FormulaC6H10N2O4
Average Molecular Weight174.1546
Monoisotopic Molecular Weight174.064056818
IUPAC Name(2S)-3-carbamoyl-2-acetamidopropanoic acid
Traditional NameL-asparagine, N -acetyl-
CAS Registry Number4033-40-3
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 KeyHXFOXFJUNFFYMO-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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAsparagine 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 FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-2.6HANSCH,C ET AL. (1995)
Predicted Properties
PropertyValueSource
logP-2.2ALOGPS
logP-2.2ChemAxon
logS-0.92ALOGPS
pKa (Strongest Acidic)3.64ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area109.49 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity37.8 m³·mol⁻¹ChemAxon
Polarizability15.8 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-b13eeaca2c25cbc9f456View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00r6-9420000000-604cb710b20d05a3f618View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-053i-5900000000-fb6ca749095a56c9fa37View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9100000000-ef6824e63e48346ecf8eView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-3dbf3137475280540961View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0079-9100000000-a4dad880a6e4b4d6ac75View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-002f-9200000000-d35b92f28a03db1fd982View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-052f-9000000000-a5eac1a53960cd1ad60fView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-5900000000-77b89c142f9423474561View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-052o-9200000000-7e4f917fad36828834b2View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-0a4l-9300000000-646c48424a1ee9c66039View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-0a4i-4900000000-650cda900598467adb02View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-8900000000-c31a1a62d30990efa330View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-006x-9000000000-b6d08a6edb5bb0eaf145View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0019-9600000000-0d65a0348f56236d70a5View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0006-9000000000-d233e6273ffebdf206e4View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 0V, Positivesplash10-054k-0900000000-a2758ee224d2782967f7View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-01q3-9300000000-c18cfead66066718c9e0View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 0V, Positivesplash10-056s-0900000000-18425d848f34e94f4523View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0019-9500000000-5ba169884f12213ef686View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-007c-9000000000-bf8a80be7a8d980ac568View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a6r-0900000000-8c813627aa0389206361View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0cg0-3900000000-47d73a3d4010aae93586View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0079-9100000000-d7309e40e7520eb65fffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-ef08da45f088072696bdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06rx-6900000000-202909feace18174ddf3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-4f702074e5ce12c24940View in MoNA
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0006028
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023807
KNApSAcK IDNot Available
Chemspider ID90090
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound99715
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available