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
ClassyFire class:	Nphthalenes
ClassyFire subclass:	Nphthalenecarboxylic acids and derivatives
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
CHEBI ID:	3006
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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.