Metabolomics Structure Database

 
MW REGNO: 51041
Common Name:Dihydrochelirubine
Systematic Name:5-methoxy-13-methyl-13,14-dihydro-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridine
RefMet Name:Dihydrochelirubine
Synonyms:dihydrochelirubine [PubChem Synonyms]
Exact Mass:
363.1107 (neutral)    Calculate m/z:
Formula:C21H17NO5
InChIKey:JPXUJRDPZQUCNV-UHFFFAOYSA-N
ClassyFire superclass:Alkaloids and derivatives [C0000279]
ClassyFire class:Benzophenanthridine alkaloids [C0002665]
ClassyFire subclass:Dihydrobenzophenanthridine alkaloids [C0002667]
ClassyFire direct parent:Dihydrobenzophenanthridine alkaloids [C0002667]
SMILES:CN1Cc2c(c3ccc4cc5c(cc4c13)OCO5)c(cc1c2OCO1)OC
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

Calculated physicochemical properties (?):

Heavy Atoms: 27  
Rings: 6  
Aromatic Rings: 2  
Rotatable Bonds: 1  
van der Waals Molecular volume: 309.73 Å3 molecule-1  
Toplogical Polar Sufrace Area: 57.67 Å2 molecule-1  
Hydrogen Bond Donors: 0  
Hydrogen Bond Acceptors: 6  
logP: 3.49  
Molar Refractivity: 99.00  
Fraction sp3 Carbons: 0.24  
sp3 Carbons: 5  

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y

  logo