RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0041410
RefMet nameLanthionine
Systematic name(2R,2'R)-3,3'-sulfanediylbis(2-aminopropanoic acid);L-lanthionine
SynonymsPubChem Synonyms
Exact mass208.051780 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC6H12N2O4SView other entries in RefMet with this formula
Molecular descriptors
Molfile53843 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C6H12N2O4S/c7-3(5(9)10)1-13-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1
InChIKeyDWPCPZJAHOETAG-IMJSIDKUSA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESC([C@@H](C(=O)O)N)SC[C@@H](C(=O)O)N
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassOrganic acids
Main ClassAmino acids and peptides
Sub ClassAmino acids
Distribution of Lanthionine in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
PlatformPlatform (MS/NMR) used for detection
ChromatographyChromatography methods used for detection
StudiesNMDR Studies reporting Lanthionine
External Links
Pubchem CID98504
ChEBI ID21347
HMDB IDHMDB0240656
MetaCyc IDCPD-3736
Spectral data for Lanthionine standards
MassBank(EU)View MS spectra
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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