RefMet Compound Details

Created with Raphaƫl 2.1.0SOOOHNHO
RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0135015
RefMet nameNA-Taurine 22:0
Alternative nameN-Docosanoyl taurine
Systematic nameN-(docosenyl)-taurine
SynonymsPubChem Synonyms
Exact mass447.338231 (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
FormulaC24H49NO4SView other entries in RefMet with this formula
Molecular descriptors
Molfile4569 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C24H49NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)25-22-23-30(27,28)29/h2-23H2,1H3,(H,25,26)(H,27,2
8,29)
InChIKeySAIMYQVCHHQQMU-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassFatty Acyls
Main ClassFatty amides
Sub ClassN-acyl amines
Distribution of NA-Taurine 22:0 in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
StudiesNMDR Studies reporting NA-Taurine 22:0
External Links
Pubchem CID42607333
LIPID MAPSLMFA08020083
ChEBI ID156045
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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