Metabolomics Structure Database

MDLMOL SDF CSV TSV

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: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
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)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	440589
CHEBI ID:	17789
MetaCyc ID:	DIHYDROCHELIRUBINE
EPA CompTox DB:	DTXCID10282597
Plant Metabolite Hub(Pmhub):	MS000018605

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