RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0108688
RefMet nameIsoquinoline
Systematic nameisoquinoline
SynonymsPubChem Synonyms
Exact mass129.057849 (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
FormulaC9H7NView other entries in RefMet with this formula
Molecular descriptors
Molfile46444 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H
InChIKeyAWJUIBRHMBBTKR-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESc1ccc2cnccc2c1
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassAlkaloids
Main ClassTyrosine alkaloids
Sub ClassIsoquinoline alkaloids
Distribution of Isoquinoline 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 Isoquinoline
External Links
Pubchem CID8405
ChEBI ID16092
KEGG IDC06323
HMDB IDHMDB0034244
Chemspider ID8098
MetaCyc IDISOQUINOLINE
EPA CompToxDTXCID0027644
Spectral data for Isoquinoline 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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