Showing metabocard for N-Acetyl-L-methionine (BMDB0011745)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:23:56 UTC
Update Date2020-05-11 20:42:38 UTC
BMDB IDBMDB0011745
Secondary Accession Numbers
  • BMDB11745
Metabolite Identification
Common NameN-Acetyl-L-methionine
DescriptionN-Acetyl-L-methionine, also known as L-(N-acetyl)methionine or methionamine, belongs to the class of organic compounds known as methionine and derivatives. Methionine and derivatives 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. N-Acetyl-L-methionine is an extremely weak basic (essentially neutral) compound (based on its pKa). N-Acetyl-L-methionine exists in all living organisms, ranging from bacteria to humans.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
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 saltHMDB
N-Acetylmethionine monosodium saltHMDB
N-Acetylmethionine, (DL)-isomerHMDB
N-Ac-L-methionineHMDB
HepsanHMDB
N-Acetylmethionine, (D)-isomerHMDB
2-[(1-Hydroxyethylidene)amino]-4-(methylsulfanyl)butanoateGenerator
2-[(1-Hydroxyethylidene)amino]-4-(methylsulphanyl)butanoateGenerator
2-[(1-Hydroxyethylidene)amino]-4-(methylsulphanyl)butanoic acidGenerator
Chemical FormulaC7H13NO3S
Average Molecular Weight191.248
Monoisotopic Molecular Weight191.061613977
IUPAC Name2-acetamido-4-(methylsulfanyl)butanoic acid
Traditional NameL-methionine, N-acetyl-
CAS Registry Number65-82-7
SMILES
CSCCC(NC(C)=O)C(O)=O
InChI Identifier
InChI=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)
InChI KeyXUYPXLNMDZIRQH-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as methionine and derivatives. Methionine and derivatives 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
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point105.5 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility307mg/mL at 25 °CNot Available
LogP-0.03MEYLAN,WM & HOWARD,PH (1995)
Predicted Properties
PropertyValueSource
logP-0.15ALOGPS
logP-0.11ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)4.02ChemAxon
pKa (Strongest Basic)-1.8ChemAxon
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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 Spectrum (1D, 500 MHz, H2O, experimental)Not AvailableView in JSpectraViewer
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 500 MHz, H2O, experimental)Not AvailableView in JSpectraViewer
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Placenta
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
PlacentaExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0011745
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB001089
KNApSAcK IDNot Available
Chemspider ID5945
KEGG Compound IDC02712
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6180
PDB IDNot Available
ChEBI ID165927
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available