Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51846
Common Name:	Atherospermidine
Systematic Name:	4-methoxy-8H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-8-one
RefMet Name:	Atherospermidine
Synonyms:	4,5,6,6a-tetradehydro-3-methoxy-1,2-(methylenedioxy)-noraporphin-7-one; 4-methoxy-8H-benzo(g)-1,3-benzodioxolo(6,5,4-de)quinolin-8-one [PubChem Synonyms]
Exact Mass:	305.0688 (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:	C18H11NO4
InChIKey:	MDFFNDBAEOHIDY-UHFFFAOYSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Aporphines [C0000381]
ClassyFire subclass:	Aporphines [C0000381]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	COc1c2ccnc3c2c(c2ccccc2C3=O)c2c1OCO2
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	77514
CHEBI ID:	28780
KEGG ID:	C09347
EPA CompTox DB:	DTXCID50114863
Plant Metabolite Hub(Pmhub):	MS000020639

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