Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50375
Common Name:	Palmatine
Systematic Name:	2,3,9,10-tetramethoxy-5,6-dihydroisoquino[3,2-a]isoquinolinium
Synonyms:	2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium; 5,6-Dihydro-2,3,9,10-tetramethoxy-dibenzo[a,g]quinolizinium; 7,8,13,13a-tetrahydro-2,3,9,10-tetramethoxyberbinium; Burasaine; Calystigine; O,O-dimethyldemethyleneberberine; berbericinine; palmatine [PubChem Synonyms]
Exact Mass:	352.1549 (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:	C21H22NO4
InChIKey:	QUCQEUCGKKTEBI-UHFFFAOYSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Protoberberine alkaloids and derivatives [C0001909]
ClassyFire subclass:	Protoberberine alkaloids and derivatives [C0001909]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
MoNA MS spectra:	View MS spectra
SMILES:	COc1ccc2cc3c4cc(c(cc4CC[n+]3cc2c1OC)OC)OC
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	19009
CHEBI ID:	16096
MetaCyc ID:	PALMATINE
EPA CompTox DB:	DTXCID0028036
Plant Metabolite Hub(Pmhub):	MS000009736

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