Record Information
Version1.0
Creation date2011-09-21 00:14:09 UTC
Update date2015-10-09 22:31:14 UTC
Primary IDFDB022447
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameN-Acetylglutamic acid
DescriptionN-Acetylglutamic acid (abbreviated NAcGlu) is biosynthesized from glutamic acid and acetyl-CoA by the enzyme NAGS. The reverse reaction, hydrolysis of the acetyl group, is catalyzed by a specific hydrolase. [HMDB]
CAS Number1188-37-0
Structure
Thumb
Synonyms
SynonymSource
2-acetamido-L-Glutaraldehydatehmdb
2-acetamido-L-Glutaraldehydic acidhmdb
Ac-Glu-OHhmdb
acetyl-glutamatehmdb
Acetyl-L-glutamatehmdb
Acetyl-L-glutamic acidhmdb
acetylglutamatehmdb
acetylglutamic acidhmdb
DL-Acetylglutamatehmdb
DL-Acetylglutamic acidhmdb
N-Ac-Glu-OHhmdb
N-acetyl L-glutamatehmdb
N-acetyl L-glutamic acidhmdb
N-Acetyl-DL-glutamatehmdb
N-Acetyl-DL-glutamic acidhmdb
N-acetyl-Glutamatehmdb
N-acetyl-Glutamic acidhmdb
N-Acetyl-L-glutamatehmdb
N-Acetyl-L-glutamic acidhmdb
N-Acetyl-L-glutamic acid-gamma-semialdehydehmdb
N-Acetylglutamatehmdb
N-Acetylglutamic acidhmdb
N-Acetylglutamic gamma-semialdehydehmdb
Predicted Properties
PropertyValueSource
Water Solubility18.6 g/LALOGPS
logP-0.67ALOGPS
logP-1.1ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)3.43ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area103.7 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity40.73 m³·mol⁻¹ChemAxon
Polarizability17.28 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC7H11NO5
IUPAC name2-acetamidopentanedioic acid
InChI IdentifierInChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)
InChI KeyInChIKey=RFMMMVDNIPUKGG-UHFFFAOYSA-N
Isomeric SMILES[H]OC(=O)C([H])([H])C([H])([H])C([H])(N([H])C(=O)C([H])([H])[H])C(=O)O[H]
Average Molecular Weight189
Monoisotopic Molecular Weight189
Classification
DescriptionThis compound belongs to the class of chemical entities known as glutamic acid and derivatives. These are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganic acids and derivatives
Sub ClassCarboxylic acids and derivatives
Direct ParentGlutamic acid and derivatives
Alternative Parents
Substituents
  • Glutamic acid or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Dicarboxylic acid or derivatives
  • Fatty acid
  • Acetamide
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid
  • Hydrocarbon derivative
  • Carbonyl group
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9600000000-560127f9ee4a85b68a72View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0076-9141000000-ec18a019a6d39fb1652aView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-006y-0900000000-253a2008e5434e261a26View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-001i-9600000000-784f477a051434e9ba82View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-053u-9000000000-3f296192137041b66c1aView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positivesplash10-001i-5900000000-9cc96458c06943e10820View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negativesplash10-0ug0-0900000000-00353ebbdcea9aaf232dView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-0ug0-0900000000-00353ebbdcea9aaf232dView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-001i-5900000000-9cc96458c06943e10820View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dl-0900000000-5972610ce36d009529adView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ukc-1900000000-8fd7df51a003da81f9f5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ued-9400000000-685e49c4990fa86bc393View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0079-0900000000-9291a3ff223787dd1983View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0kkm-1900000000-63c6f6cddf008161228dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9300000000-1c85f38f18966b628372View in MoNA
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
2D NMR[1H,13C] 2D NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID180
ChEMBL IDCHEMBL2142890
KEGG Compound IDC00624
Pubchem Compound ID185
Pubchem Substance IDNot Available
ChEBI ID12575
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB01138
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID35520
KNApSAcK IDNot Available
HET ID1GS5
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDN-Acetylglutamic acid
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
NameGene NameUniProt ID
Glycine N-acyltransferaseGLYATQ6IB77
Glycine N-acyltransferase-like protein 1GLYATL1Q969I3
Glycine N-acyltransferase-like protein 2GLYATL2Q8WU03
Carbamoyl-phosphate synthase [ammonia], mitochondrialCPS1P31327
N-acetylglutamate synthase, mitochondrialNAGSQ8N159
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference