Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53478
Common Name:	Thalicarpine
Systematic Name:	(6aS)-9-(2-{[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-4,5-dimethoxyphenoxy)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline;(6aS)-9-(2-{[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-4,5-dimethoxyphenoxy)-1,2,10-trimethoxyaporphine
RefMet Name:	Thalicarpine
Synonyms:	TBL; Taliblastine; Thalicarpine [PubChem Synonyms]
Exact Mass:	696.3411 (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:	C41H48N2O8
InChIKey:	ZCTJIMXXSXQXRI-KYJUHHDHSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Aporphines [C0000381]
ClassyFire subclass:	Aporphines [C0000381]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	CN1CCc2cc(c(cc2[C@@H]1Cc1cc(c(cc1Oc1cc2C[C@H]3c4c(CCN3C)cc(c(c4c2cc1OC)OC)OC)OC)OC)OC)OC
Studies:	Available studies (via RefMet name)

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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