Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69584
Common Name:	Brugine
Systematic Name:	(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (3S)-dithiolane-3-carboxylate
RefMet Name:	Brugine
Synonyms:	AC1L9DTW; C10849 [PubChem Synonyms]
Exact Mass:	273.0857 (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:	C12H19NO2S2
InChIKey:	BOJOZZSCQUTEBY-QUBJWBRDSA-N
ClassyFire superclass:	Alkaloids and derivatives
ClassyFire class:	Tropane alkaloids
ClassyFire subclass:	Tropane alkaloids
ClassyFire direct parent:	Aliphatic heteropolycyclic compounds
SMILES:	CN1C2CCC1CC(C2)OC(=O)[C@@H]1CCSS1
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
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.