RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0053122
RefMet nameBrassicanal A
Systematic name2-methylsulfanyl-1H-indole-3-carbaldehyde
SynonymsPubChem Synonyms
Exact mass191.040486 (neutral)
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View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC10H9NOSView other entries in RefMet with this formula
Molecular descriptors
Molfile69621 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C10H9NOS/c1-13-10-8(6-12)7-4-2-3-5-9(7)11-10/h2-6,11H,1H3
InChIKeyQSSMEVWVRIEBSR-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESCSc1c(C=O)c2ccccc2[nH]1
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Chemical/Biochemical Classification
Super ClassAlkaloids
Main ClassTryptophan alkaloids
Sub ClassSimple indole alkaloids
Distribution of Brassicanal A 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 Brassicanal A
External Links
Pubchem CID443054
ChEBI ID3167
KEGG IDC11048
HMDB IDHMDB0038591
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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