Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	46045
Common Name:	(-)-alpha-Narcotine
Systematic Name:	(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1,3-dihydro-2-benzofuran-1-one
RefMet Name:	alpha-Narcotine
Synonyms:	[PubChem Synonyms]
Exact Mass:	413.1475 (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:	C22H23NO7
InChIKey:	AKNNEGZIBPJZJG-MSOLQXFVSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Phthalide isoquinolines [C0002188]
ClassyFire subclass:	Phthalide isoquinolines [C0002188]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
Massbank MS spectra:	View MS spectra
SMILES:	CN1CCc2cc3c(c(c2[C@@H]1[C@@H]1c2ccc(c(c2C(=O)O1)OC)OC)OC)OCO3
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	275196
CHEBI ID:	73237
HMDB ID:	HMDB0033439
KEGG ID:	C09592
Chemspider ID:	242139
Plant Metabolite Hub(Pmhub):	MS000002726

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