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
MoNA MS spectra:	View MS spectra
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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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	21470
CHEBI ID:	9509
KEGG ID:	C09655
EPA CompTox DB:	DTXCID00220887
Plant Metabolite Hub(Pmhub):	MS000020908

Calculated physicochemical properties (?):

Heavy Atoms:	51
Rings:	7
Aromatic Rings:	4
Rotatable Bonds:	11
van der Waals Molecular volume:	648.38 Å3 molecule-1
Toplogical Polar Sufrace Area:	80.32 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	10
logP:	7.63
Molar Refractivity:	197.24
Fraction sp3 Carbons:	0.41
sp3 Carbons:	17

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