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Showing Compound N-Acetylleucine (FDB028426)

Record Information
Version1.0
Creation date2011-09-21 01:39:37 UTC
Update date2015-07-21 06:59:25 UTC
Primary IDFDB028426
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameN-Acetylleucine
DescriptionN-Acetylleucine, also known as N-acetyl-leu or lasdol, belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. N-Acetylleucine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make N-acetylleucine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on N-Acetylleucine.
CAS Number1188-21-2
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
AcetylleucineChEBI
N-Acetyl-leuChEBI
LasdolMeSH
TanganilMeSH
Acetyl-DL-leucineMeSH
Acetyl-L-leucineHMDB
N-Acetyl-L-leucinHMDB
N-Acetyl-L-leucineHMDB
N-AcetylleucineChEBI
Acetyl-l-leucinehmdb
n-acetyl-L-leucinhmdb
N-acetyl-l-leucinehmdb
N-acetylleucinehmdb
Predicted Properties
PropertyValueSource
Water Solubility10.9 g/LALOGPS
logP0.78ALOGPS
logP0.49ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)4.2ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.4 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity43.61 m³·mol⁻¹ChemAxon
Polarizability18.09 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H15NO3
IUPAC name(2S)-2-acetamido-4-methylpentanoic acid
InChI IdentifierInChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1
InChI KeyWXNXCEHXYPACJF-ZETCQYMHSA-N
Isomeric SMILESCC(C)C[C@H](NC(C)=O)C(O)=O
Average Molecular Weight173.2096
Monoisotopic Molecular Weight173.105193351
Classification
Description Belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine 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 ParentLeucine and derivatives
Alternative Parents
Substituents
  • Leucine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Branched fatty acid
  • Methyl-branched fatty acid
  • Fatty acid
  • Fatty acyl
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxide
  • Organic nitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Source:

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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSN-Acetylleucine, non-derivatized, GC-MS Spectrumsplash10-000i-6910000000-4832dfe7d6d4267d6e52Spectrum
GC-MSN-Acetylleucine, non-derivatized, GC-MS Spectrumsplash10-002r-6910000000-84a47055ce5d856cbf9eSpectrum
GC-MSN-Acetylleucine, non-derivatized, GC-MS Spectrumsplash10-000i-7900000000-a0b6f75cf19418bded48Spectrum
GC-MSN-Acetylleucine, non-derivatized, GC-MS Spectrumsplash10-0udi-0930000000-f27350f13ea712c9ca5cSpectrum
GC-MSN-Acetylleucine, non-derivatized, GC-MS Spectrumsplash10-000i-6910000000-4832dfe7d6d4267d6e52Spectrum
GC-MSN-Acetylleucine, non-derivatized, GC-MS Spectrumsplash10-002r-6910000000-84a47055ce5d856cbf9eSpectrum
GC-MSN-Acetylleucine, non-derivatized, GC-MS Spectrumsplash10-000i-7900000000-a0b6f75cf19418bded48Spectrum
GC-MSN-Acetylleucine, non-derivatized, GC-MS Spectrumsplash10-0udi-0930000000-f27350f13ea712c9ca5cSpectrum
Predicted GC-MSN-Acetylleucine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9200000000-ad6cdad728e4ab043e38Spectrum
Predicted GC-MSN-Acetylleucine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-010c-9300000000-ce0116c32d01ba5b766cSpectrum
Predicted GC-MSN-Acetylleucine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSN-Acetylleucine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-00di-0900000000-467d952fc32fb0bb8af32017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-001i-0900000000-fdb9099645f68121fb322017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-001i-0900000000-a148fb266810cd2b9b3e2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-001i-5900000000-7b9d62f34c7b6fc2ae4e2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0006-9000000000-e5aaef8422c96f0860692017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - , negativesplash10-001i-0900000000-18d02e7d5844662f8a292017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0adi-0900000000-cedccfd459609718718d2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-000i-9600000000-065fa320d009e309b3192017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-000i-9100000000-ba88448ef117528982de2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-000f-9000000000-20376a815d3377cfbd832017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0006-9000000000-dcb83ed9d2b4eb878bc02017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-001i-7900000000-884cd757a0bb6c943f1e2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-000i-9300000000-996f7e233ed61eb9f1db2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0006-9000000000-c02e8a0ef249a980c5572021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-001i-1900000000-7a33d6856c0373f3c0cc2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0006-9000000000-277408d6cc88e96641c72021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 0V, Positivesplash10-00dr-2900000000-57e7bf1dcfd4157f8a832021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-05mo-9000000000-1f318b754db7ea1fa9ef2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 0V, Positivesplash10-00gr-2900000000-da6f6595c0d7eaa983e32021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00e9-1900000000-a7e7f933b2155a59555c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001r-9800000000-f0cf22f10972ee728fe42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9100000000-598d0e4c77dbf9794ee12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-1900000000-15626e7c74e213c4fb232016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05ai-4900000000-5a450ad57fd8bd9d9f692016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9200000000-f0db45895855a83c44182016-08-03View Spectrum
NMRNot Available
ChemSpider ID64075
ChEMBL IDCHEMBL56021
KEGG Compound IDC02710
Pubchem Compound ID70912
Pubchem Substance IDNot Available
ChEBI ID17786
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB11756
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDAcetylleucine
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
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference