Record Information
Version1.0
Creation date2010-04-08 22:04:50 UTC
Update date2015-10-09 22:33:32 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-Methioninebiospider
AcetylmethioninHMDB
Acetylmethioninebiospider
DL-N-AcetylmethionineHMDB
L-(N-Acetyl)methioninebiospider
L-Methionine, N-acetyl-biospider
L-N-Acetyl-methioninebiospider
Methionaminebiospider
MethioninHMDB
Methionine, N-acetyl-biospider
Methionine, N-acetyl-, L- (8CI)biospider
N-Acetyl-L-methioninebiospider
N-Acetyl-methioninebiospider
N-Acetyl-S-methylhomocysteinebiospider
N-Acetyl(methyl)homocysteineHMDB
N-Acetylmethioninebiospider
ThiomedonHMDB
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 KeyInChIKey=XUYPXLNMDZIRQH-LURJTMIESA-N
Isomeric SMILESCSCC[C@H](NC(C)=O)C(O)=O
Average Molecular Weight191
Monoisotopic Molecular Weight191
Classification
DescriptionThis compound belongs to the class of chemical entities 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.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganic acids and derivatives
Sub ClassCarboxylic acids and derivatives
Direct ParentMethionine and derivatives
Alternative Parents
Substituents
  • Methionine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-l-alpha-amino acid
  • Thia fatty acid
  • Fatty acid
  • Fatty acyl
  • Acetamide
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • 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
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0006-0900000000-08cead5b5b6a03d6ba5aView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0005-1900000000-d059fe0be6d1a5b4b084View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0002-9100000000-43df5a1503ce3f2cf758View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0002-9000000000-b757a5078c71037ef5b6View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0002-9000000000-275fc8f00e0ba4f1dbeaView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0006-0900000000-4826c0abe069970d9768View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0udj-3900000000-947d106e4353bbea5449View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0k92-9500000000-5171045a6fc50c4963f9View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-08fr-9100000000-2e49b493225ec50c951fView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-03di-9000000000-df7f02d0426ee253bc2bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1900000000-15861132c8b2269198aeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udj-2900000000-dfeda97a2049e74815ceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0w2m-9400000000-6da930234f6033225c78View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0005-4900000000-fd1e8a8512a5adc4f78bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9500000000-ba3c2cf457f39b90d9b0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-63ccb712a985eedfd16aView in MoNA
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