Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69166
Common Name:	Alpinine
Systematic Name:	(6S)-6-[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one
RefMet Name:	Alpinine
Synonyms:	C09331; AC1L9CD2 [PubChem Synonyms]
Exact Mass:	415.1995 (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:	C23H29NO6
InChIKey:	NGGOLDIRUNJLSH-LYLQVHRMSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Rhoeadine alkaloids [C0002658]
ClassyFire subclass:	Rhoeadine alkaloids [C0002658]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	CN1CCc2cc(c(cc2C2[C@H]1c1ccc(c(c1[C@@H](OC)O2)OC)OC)OC)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	118701331
CHEBI ID:	2610
KEGG ID:	C09331
EPA CompTox DB:	DTXCID80964252
Plant Metabolite Hub(Pmhub):	MS000020625

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