RefMet Compound Details

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RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0139129
RefMet nameChelilutine
Systematic name1,2,4-trimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
SynonymsPubChem Synonyms
Exact mass378.134148 (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
FormulaC22H20NO5View other entries in RefMet with this formula
Molecular descriptors
Molfile69841 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C22H20NO5/c1-23-10-15-20(18(24-2)9-19(25-3)22(15)26-4)13-6-5-12-7-16-17(28-11-27-16)8-14(12)21(13)23/h5-10H,11H2,1-4H3/q+
1
InChIKeyLZJHNXHYKRKCDZ-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESC[n+]1cc2c(c3ccc4cc5c(cc4c13)OCO5)c(cc(c2OC)OC)OC
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassAlkaloids
Main ClassTyrosine alkaloids
Sub ClassBenzophenanthridine alkaloids
Distribution of Chelilutine 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 Chelilutine
External Links
Pubchem CID443720
ChEBI ID31390
KEGG IDC12229
Spectral data for Chelilutine standards
NP-MRD ID(NMR)View NMR spectra
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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