Record Information
Version1.0
Creation date2010-04-08 22:04:50 UTC
Update date2018-05-28 23:04:38 UTC
Primary IDFDB001089
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(S)-N-Acetylmethionine
DescriptionNutrient supplement used as a source of L-methionine.
CAS Number65-82-7
Structure
Thumb
Synonyms
SynonymSource
Acetyl-L-methionineHMDB
AcetylmethioninHMDB
AcetylmethionineHMDB
DL-N-AcetylmethionineHMDB
L-(N-Acetyl)methionineHMDB
L-N-Acetyl-methionineHMDB
MethionamineHMDB
MethioninHMDB
N-Acetyl(methyl)homocysteineHMDB
N-Acetyl-methionineHMDB
N-Acetyl-S-methylhomocysteineHMDB
N-AcetylmethionineHMDB
ThiomedonHMDB
N-Acetylmethionine monopotassium saltMeSH
N-Acetylmethionine monosodium saltMeSH
N-Acetylmethionine, (DL)-isomerMeSH
N-Ac-L-methionineMeSH
HepsanMeSH
N-Acetylmethionine, (D)-isomerMeSH
Acetyl-L-Methioninebiospider
L-Methionine, N-acetyl-biospider
Methionine, N-acetyl-biospider
Methionine, N-acetyl-, L- (8CI)biospider
N-Acetyl-L-methioninebiospider
Predicted Properties
PropertyValueSource
Water Solubility6.84 g/LALOGPS
logP-0.15ALOGPS
logP-0.11ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)4.02ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.4 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity47.03 m³·mol⁻¹ChemAxon
Polarizability19.59 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC7H13NO3S
IUPAC name(2S)-2-acetamido-4-(methylsulfanyl)butanoic acid
InChI IdentifierInChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1
InChI KeyXUYPXLNMDZIRQH-LURJTMIESA-N
Isomeric SMILES[H][C@@](CCSC)(NC(C)=O)C(O)=O
Average Molecular Weight191.248
Monoisotopic Molecular Weight191.061613977
Classification
DescriptionThis compound belongs to the class of organic compounds known as methionine and derivatives. These are compounds containing methionine or a derivative thereof resulting from reaction of methionine 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 ParentMethionine and derivatives
Alternative Parents
Substituents
  • Methionine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Thia fatty acid
  • Fatty acid
  • Fatty acyl
  • Acetamide
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic oxide
  • Organopnictogen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionC 43.96%; H 6.85%; N 7.32%; O 25.10%; S 16.77%DFC
Melting PointMp 104°DFC
Boiling PointNot Available
Experimental Water Solubility307 mg/mL at 25 oCBEILSTEIN
Experimental logP-0.03MEYLAN,WM & HOWARD,PH (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]25D -20.3DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-MS (2 TMS)splash10-0v4j-2920000000-21fd3a4d7b12ac2aca3cView in MoNA
GC-MSGC-MS Spectrum - GC-MS (1 TMS)splash10-0002-6900000000-3e9fc6c1775a4e3d390aView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-c255d0240b6e3f4a5643View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-006w-9310000000-580909b614389c497c25View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-006x-0900000000-e657a0db51c30ae3be19View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-0udl-1900000000-f56fad3e53b5ea9b2ecbView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-0002-9300000000-8202aca0e38266373acbView in MoNA
LC-MS/MSLC-MS/MS Spectrum - , negativesplash10-0005-1900000000-e28b73dfa967365c0250View in MoNA
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-0f6x-3900000000-12868e3ab2754a2f9ee3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-137674c500bfd008d801View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udj-2900000000-8b99d2bc00227110da81View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9300000000-d8b36ea8efa070adb63eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0005-4900000000-f1e7e9d2f55dc3f8e191View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9300000000-bc39cc7c889e3f0d4390View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-012406ad4998287d85a8View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
2D NMR[1H,13C] 2D NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID5945
ChEMBL IDCHEMBL45002
KEGG Compound IDC02712
Pubchem Compound ID6180
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDDB01646
HMDB IDHMDB11745
CRC / DFC (Dictionary of Food Compounds) IDBSS42-E:BSS44-G
EAFUS ID43
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
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
RhodopsinRHOP08100
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference