RefMet Compound Details
RefMet ID, RefMet name, exact mass and formula | ||
RefMet ID | RM0139129 | |
---|---|---|
RefMet name | Chelilutine | |
Systematic name | 1,2,4-trimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium | |
Synonyms | PubChem Synonyms | |
Exact mass | 378.134148 (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 |
Formula | C22H20NO5 | View other entries in RefMet with this formula |
Molecular descriptors | ||
Molfile | 69841 (Download molfile/View MW Metabolite Database details) | |
InChI | InChI=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 | |
InChIKey | LZJHNXHYKRKCDZ-UHFFFAOYSA-N | View other enantiomers/diastereomers of this metabolite in RefMet |
SMILES | C[n+]1cc2c(c3ccc4cc5c(cc4c13)OCO5)c(cc(c2OC)OC)OC
Run Tanimoto similarity search (with similarity coefficient >=0.6) | |
Chemical/Biochemical Classification | ||
Super Class | Alkaloids | |
Main Class | Tyrosine alkaloids | |
Sub Class | Benzophenanthridine alkaloids | |
Distribution of Chelilutine in NMDR studies | ||
Species | Plot Species distribution | |
Sample source | Plot Sample source(tissue) distribution | |
Platform | Platform (MS/NMR) used for detection | |
Chromatography | Chromatography methods used for detection | |
Studies | NMDR Studies reporting Chelilutine | |
External Links | ||
Pubchem CID | 443720 | |
ChEBI ID | 31390 | |
KEGG ID | C12229 | |
Spectral data for Chelilutine standards | ||
NP-MRD ID(NMR) | View NMR spectra | |
Structural annotation level | ||
Annotation level | 1 (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition) |