RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0128550
RefMet nameThr-Trp-Cys
Systematic nameL-Threonyl-L-tryptophanyl-L-cysteine
SynonymsPubChem Synonyms
Exact mass408.146743 (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
FormulaC18H24N4O5SView other entries in RefMet with this formula
Molecular descriptors
Molfile85800 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C18H24N4O5S/c1-9(23)15(19)17(25)21-13(16(24)22-14(8-28)18(26)27)6-10-7-20-12-5-3-2-4-11(10)12/h2-5,7,9,13-15,20,23,28H,6,
8,19H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t9-,13+,14+,15+/m1/s1
InChIKeyDKNYWNPPSZCWCJ-GBALPHGKSA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESC[C@H]([C@@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)O)N)O
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassOrganic acids
Main ClassAmino acids and peptides
Sub ClassTripeptides
Distribution of Thr-Trp-Cys in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
StudiesNMDR Studies reporting Thr-Trp-Cys
External Links
Pubchem CID145458218
ChEBI ID164287
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
  logo