Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	78614
Common Name:	Belladonnine
Systematic Name:	bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (1S,4S)-4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate
RefMet Name:	Belladonnine
Synonyms:	[PubChem Synonyms]
Exact Mass:	542.3145 (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:	C34H42N2O4
InChIKey:	GERIGMSHTUAXSI-KZYONXTKSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Nphthalenes
ClassyFire subclass:	Nphthalenecarboxylic acids and derivatives
MoNA MS spectra:	View MS spectra
SMILES:	CN1C2CCC1C[C@H](C2)OC(=O)[C@H]1CC[C@](c2ccccc2)(c2ccccc12)C(=O)O[C@H]1CC2CCC(C1)N2C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442995
KEGG ID:	C10845
Plant Metabolite Hub(Pmhub):	MS000021965

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