Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52698
Common Name:	Liriodenine
Systematic Name:	8H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-8-one
RefMet Name:	Liriodenine
Synonyms:	Micheline B; Noraporphin-7-one, 4,5,6,6a-tetradehydro-1,2-(methylenedioxy)-; Oxoushinsunine; Spermatheridine [PubChem Synonyms]
Exact Mass:	275.0582 (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:	C17H9NO3
InChIKey:	MUMCCPUVOAUBAN-UHFFFAOYSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Aporphines [C0000381]
ClassyFire subclass:	Aporphines [C0000381]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
MoNA MS spectra:	View MS spectra
SMILES:	c1ccc2c(c1)c1c3c(ccnc3C2=O)cc2c1OCO2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10144
CHEBI ID:	70649
HMDB ID:	HMDB0301844
KEGG ID:	C09567
EPA CompTox DB:	DTXCID50119656
Plant Metabolite Hub(Pmhub):	MS000011167

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