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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2007-04-12 20:36:33 UTC
Update Date2023-05-30 20:55:57 UTC
HMDB IDHMDB0006028
Secondary Accession Numbers
  • HMDB06028
Metabolite Identification
Common NameN-Acetylasparagine
DescriptionN-Acetyl-L-asparagine or N-Acetylasparagine, belongs to the class of organic compounds known as N-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. N-Acetylasparagine can also be classified as an alpha amino acid or a derivatized alpha amino acid. Technically, N-Acetylasparagine is a biologically available N-terminal capped form of the proteinogenic alpha amino acid L-asparagine. N-acetyl amino acids can be produced either via direct synthesis of specific N-acetyltransferases or via the proteolytic degradation of N-acetylated proteins by specific hydrolases. N-terminal acetylation of proteins is a widespread and highly conserved process in eukaryotes that is involved in protection and stability of proteins (PMID: 16465618 ). About 85% of all human proteins and 68% of all yeast proteins are acetylated at their N-terminus (PMID: 21750686 ). Several proteins from prokaryotes and archaea are also modified by N-terminal acetylation. The majority of eukaryotic N-terminal-acetylation reactions occur through N-acetyltransferase enzymes or NAT’s (PMID: 30054468 ). These enzymes consist of three main oligomeric complexes NatA, NatB, and NatC, which are composed of at least a unique catalytic subunit and one unique ribosomal anchor. The substrate specificities of different NAT enzymes are mainly determined by the identities of the first two N-terminal residues of the target protein. The human NatA complex co-translationally acetylates N-termini that bear a small amino acid (A, S, T, C, and occasionally V and G) (PMID: 30054468 ). NatA also exists in a monomeric state and can post-translationally acetylate acidic N-termini residues (D-, E-). NatB and NatC acetylate N-terminal methionine with further specificity determined by the identity of the second amino acid. N-acetylated amino acids, such as N-acetylasparagine can be released by an N-acylpeptide hydrolase from peptides generated by proteolytic degradation (PMID: 16465618 ). In addition to the NAT enzymes and protein-based acetylation, N-acetylation of free asparagine can also occur. In particular, N-Acetylasparagine can be biosynthesized from L-asparagine and acetyl-CoA by the enzyme NAT1 or the arylamine acetyltransferase I (https://doi.org/10.1096/fasebj.31.1_supplement.821.8). Many N-acetylamino acids are classified as uremic toxins if present in high abundance in the serum or plasma (PMID: 26317986 ; PMID: 20613759 ). Uremic toxins are a diverse group of endogenously produced molecules that, if not properly cleared or eliminated by the kidneys, can cause kidney damage, cardiovascular disease and neurological deficits (PMID: 18287557 ).
Structure
Data?1676999832
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
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-2.60HANSCH,C ET AL. (1995)
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-Not Available137.87http://allccs.zhulab.cn/database/detail?ID=AllCCS00001753
Predicted Molecular Properties
PropertyValueSource
Water Solubility20.8 g/LALOGPS
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 FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+140.07131661259
DarkChem[M-H]-132.8331661259
DeepCCS[M+H]+132.11730932474
DeepCCS[M-H]-129.30830932474
DeepCCS[M-2H]-165.55130932474
DeepCCS[M+Na]+141.01330932474
AllCCS[M+H]+140.032859911
AllCCS[M+H-H2O]+136.232859911
AllCCS[M+NH4]+143.532859911
AllCCS[M+Na]+144.532859911
AllCCS[M-H]-133.432859911
AllCCS[M+Na-2H]-135.032859911
AllCCS[M+HCOO]-136.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-AcetylasparagineCC(=O)N[C@@H](CC(N)=O)C(O)=O2487.4Standard polar33892256
N-AcetylasparagineCC(=O)N[C@@H](CC(N)=O)C(O)=O1615.3Standard non polar33892256
N-AcetylasparagineCC(=O)N[C@@H](CC(N)=O)C(O)=O1944.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-Acetylasparagine,1TMS,isomer #1CC(=O)N[C@@H](CC(N)=O)C(=O)O[Si](C)(C)C1674.2Semi standard non polar33892256
N-Acetylasparagine,1TMS,isomer #2CC(=O)N[C@@H](CC(=O)N[Si](C)(C)C)C(=O)O1716.6Semi standard non polar33892256
N-Acetylasparagine,1TMS,isomer #3CC(=O)N([C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C1745.3Semi standard non polar33892256
N-Acetylasparagine,2TMS,isomer #1CC(=O)N[C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C1799.0Semi standard non polar33892256
N-Acetylasparagine,2TMS,isomer #1CC(=O)N[C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C1833.0Standard non polar33892256
N-Acetylasparagine,2TMS,isomer #1CC(=O)N[C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C2538.0Standard polar33892256
N-Acetylasparagine,2TMS,isomer #2CC(=O)N([C@@H](CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C1759.3Semi standard non polar33892256
N-Acetylasparagine,2TMS,isomer #2CC(=O)N([C@@H](CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C1759.5Standard non polar33892256
N-Acetylasparagine,2TMS,isomer #2CC(=O)N([C@@H](CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C2716.8Standard polar33892256
N-Acetylasparagine,2TMS,isomer #3CC(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C1806.1Semi standard non polar33892256
N-Acetylasparagine,2TMS,isomer #3CC(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C1893.7Standard non polar33892256
N-Acetylasparagine,2TMS,isomer #3CC(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C2456.8Standard polar33892256
N-Acetylasparagine,2TMS,isomer #4CC(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O1884.0Semi standard non polar33892256
N-Acetylasparagine,2TMS,isomer #4CC(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O1873.3Standard non polar33892256
N-Acetylasparagine,2TMS,isomer #4CC(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2823.5Standard polar33892256
N-Acetylasparagine,3TMS,isomer #1CC(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C1825.3Semi standard non polar33892256
N-Acetylasparagine,3TMS,isomer #1CC(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C1869.2Standard non polar33892256
N-Acetylasparagine,3TMS,isomer #1CC(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2125.8Standard polar33892256
N-Acetylasparagine,3TMS,isomer #2CC(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C1927.2Semi standard non polar33892256
N-Acetylasparagine,3TMS,isomer #2CC(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C1884.0Standard non polar33892256
N-Acetylasparagine,3TMS,isomer #2CC(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2266.5Standard polar33892256
N-Acetylasparagine,3TMS,isomer #3CC(=O)N([C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C1881.6Semi standard non polar33892256
N-Acetylasparagine,3TMS,isomer #3CC(=O)N([C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C1932.9Standard non polar33892256
N-Acetylasparagine,3TMS,isomer #3CC(=O)N([C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C2260.2Standard polar33892256
N-Acetylasparagine,4TMS,isomer #1CC(=O)N([C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C1911.3Semi standard non polar33892256
N-Acetylasparagine,4TMS,isomer #1CC(=O)N([C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C1954.8Standard non polar33892256
N-Acetylasparagine,4TMS,isomer #1CC(=O)N([C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2006.7Standard polar33892256
N-Acetylasparagine,1TBDMS,isomer #1CC(=O)N[C@@H](CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C1933.0Semi standard non polar33892256
N-Acetylasparagine,1TBDMS,isomer #2CC(=O)N[C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O1990.9Semi standard non polar33892256
N-Acetylasparagine,1TBDMS,isomer #3CC(=O)N([C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C1982.4Semi standard non polar33892256
N-Acetylasparagine,2TBDMS,isomer #1CC(=O)N[C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2252.7Semi standard non polar33892256
N-Acetylasparagine,2TBDMS,isomer #1CC(=O)N[C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2196.4Standard non polar33892256
N-Acetylasparagine,2TBDMS,isomer #1CC(=O)N[C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2543.3Standard polar33892256
N-Acetylasparagine,2TBDMS,isomer #2CC(=O)N([C@@H](CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2203.1Semi standard non polar33892256
N-Acetylasparagine,2TBDMS,isomer #2CC(=O)N([C@@H](CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2170.7Standard non polar33892256
N-Acetylasparagine,2TBDMS,isomer #2CC(=O)N([C@@H](CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2718.7Standard polar33892256
N-Acetylasparagine,2TBDMS,isomer #3CC(=O)N([C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2271.1Semi standard non polar33892256
N-Acetylasparagine,2TBDMS,isomer #3CC(=O)N([C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2234.3Standard non polar33892256
N-Acetylasparagine,2TBDMS,isomer #3CC(=O)N([C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2512.8Standard polar33892256
N-Acetylasparagine,2TBDMS,isomer #4CC(=O)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2348.0Semi standard non polar33892256
N-Acetylasparagine,2TBDMS,isomer #4CC(=O)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2251.6Standard non polar33892256
N-Acetylasparagine,2TBDMS,isomer #4CC(=O)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2676.4Standard polar33892256
N-Acetylasparagine,3TBDMS,isomer #1CC(=O)N([C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2481.4Semi standard non polar33892256
N-Acetylasparagine,3TBDMS,isomer #1CC(=O)N([C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2442.6Standard non polar33892256
N-Acetylasparagine,3TBDMS,isomer #1CC(=O)N([C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2463.8Standard polar33892256
N-Acetylasparagine,3TBDMS,isomer #2CC(=O)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2564.8Semi standard non polar33892256
N-Acetylasparagine,3TBDMS,isomer #2CC(=O)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2473.3Standard non polar33892256
N-Acetylasparagine,3TBDMS,isomer #2CC(=O)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2506.7Standard polar33892256
N-Acetylasparagine,3TBDMS,isomer #3CC(=O)N([C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2560.4Semi standard non polar33892256
N-Acetylasparagine,3TBDMS,isomer #3CC(=O)N([C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2509.8Standard non polar33892256
N-Acetylasparagine,3TBDMS,isomer #3CC(=O)N([C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2515.4Standard polar33892256
N-Acetylasparagine,4TBDMS,isomer #1CC(=O)N([C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2767.9Semi standard non polar33892256
N-Acetylasparagine,4TBDMS,isomer #1CC(=O)N([C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2710.0Standard non polar33892256
N-Acetylasparagine,4TBDMS,isomer #1CC(=O)N([C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2461.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetylasparagine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-b13eeaca2c25cbc9f4562017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetylasparagine GC-MS (1 TMS) - 70eV, Positivesplash10-00r6-9420000000-604cb710b20d05a3f6182017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetylasparagine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Acetylasparagine , positive-QTOFsplash10-053i-5900000000-fb6ca749095a56c9fa372017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Acetylasparagine 20V, Negative-QTOFsplash10-0a4i-9100000000-ef6824e63e48346ecf8e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Acetylasparagine 40V, Positive-QTOFsplash10-0006-9000000000-3dbf31374752805409612021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Acetylasparagine 20V, Positive-QTOFsplash10-0079-9100000000-a4dad880a6e4b4d6ac752021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Acetylasparagine 40V, Negative-QTOFsplash10-002f-9200000000-d35b92f28a03db1fd9822021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Acetylasparagine 40V, Negative-QTOFsplash10-052f-9000000000-a5eac1a53960cd1ad60f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Acetylasparagine 10V, Negative-QTOFsplash10-0a4i-5900000000-77b89c142f94234745612021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Acetylasparagine 30V, Negative-QTOFsplash10-052o-9200000000-7e4f917fad36828834b22021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Acetylasparagine 20V, Negative-QTOFsplash10-0a4l-9300000000-646c48424a1ee9c660392021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Acetylasparagine 35V, Negative-QTOFsplash10-0a4i-4900000000-650cda900598467adb022021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Acetylasparagine 10V, Negative-QTOFsplash10-0a4i-8900000000-c31a1a62d30990efa3302021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Acetylasparagine 30V, Positive-QTOFsplash10-006x-9000000000-b6d08a6edb5bb0eaf1452021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Acetylasparagine 10V, Positive-QTOFsplash10-0019-9600000000-0d65a0348f56236d70a52021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Acetylasparagine 30V, Positive-QTOFsplash10-0006-9000000000-d233e6273ffebdf206e42021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Acetylasparagine 0V, Positive-QTOFsplash10-054k-0900000000-a2758ee224d2782967f72021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Acetylasparagine 10V, Positive-QTOFsplash10-01q3-9300000000-c18cfead66066718c9e02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Acetylasparagine 0V, Positive-QTOFsplash10-056s-0900000000-18425d848f34e94f45232021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Acetylasparagine 10V, Positive-QTOFsplash10-0019-9500000000-5ba169884f12213ef6862021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Acetylasparagine 20V, Positive-QTOFsplash10-007c-9000000000-bf8a80be7a8d980ac5682021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylasparagine 10V, Positive-QTOFsplash10-0a6r-0900000000-8c813627aa03892063612017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylasparagine 20V, Positive-QTOFsplash10-0cg0-3900000000-47d73a3d4010aae935862017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylasparagine 40V, Positive-QTOFsplash10-0079-9100000000-d7309e40e7520eb65fff2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylasparagine 10V, Negative-QTOFsplash10-00di-0900000000-ef08da45f088072696bd2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylasparagine 20V, Negative-QTOFsplash10-06rx-6900000000-202909feace18174ddf32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylasparagine 40V, Negative-QTOFsplash10-0006-9000000000-4f702074e5ce12c249402017-09-01Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Feces
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
UrineDetected and Quantified2.69 (2.05-4.40) umol/mmol creatinineNewborn (0-30 days old)Both
Normal
    • Analysis of 40 NI...
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
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
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Sass JO, Mohr V, Olbrich H, Engelke U, Horvath J, Fliegauf M, Loges NT, Schweitzer-Krantz S, Moebus R, Weiler P, Kispert A, Superti-Furga A, Wevers RA, Omran H: Mutations in ACY1, the gene encoding aminoacylase 1, cause a novel inborn error of metabolism. Am J Hum Genet. 2006 Mar;78(3):401-9. Epub 2006 Jan 18. [PubMed:16465618 ]
  2. Tanaka H, Sirich TL, Plummer NS, Weaver DS, Meyer TW: An Enlarged Profile of Uremic Solutes. PLoS One. 2015 Aug 28;10(8):e0135657. doi: 10.1371/journal.pone.0135657. eCollection 2015. [PubMed:26317986 ]
  3. Van Damme P, Hole K, Pimenta-Marques A, Helsens K, Vandekerckhove J, Martinho RG, Gevaert K, Arnesen T: NatF contributes to an evolutionary shift in protein N-terminal acetylation and is important for normal chromosome segregation. PLoS Genet. 2011 Jul;7(7):e1002169. doi: 10.1371/journal.pgen.1002169. Epub 2011 Jul 7. [PubMed:21750686 ]
  4. Ree R, Varland S, Arnesen T: Spotlight on protein N-terminal acetylation. Exp Mol Med. 2018 Jul 27;50(7):1-13. doi: 10.1038/s12276-018-0116-z. [PubMed:30054468 ]
  5. Toyohara T, Akiyama Y, Suzuki T, Takeuchi Y, Mishima E, Tanemoto M, Momose A, Toki N, Sato H, Nakayama M, Hozawa A, Tsuji I, Ito S, Soga T, Abe T: Metabolomic profiling of uremic solutes in CKD patients. Hypertens Res. 2010 Sep;33(9):944-52. doi: 10.1038/hr.2010.113. Epub 2010 Jul 8. [PubMed:20613759 ]
  6. Vanholder R, Baurmeister U, Brunet P, Cohen G, Glorieux G, Jankowski J: A bench to bedside view of uremic toxins. J Am Soc Nephrol. 2008 May;19(5):863-70. doi: 10.1681/ASN.2007121377. Epub 2008 Feb 20. [PubMed:18287557 ]