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 [C0000279]
ClassyFire class:	Tropane alkaloids [C0000492]
ClassyFire subclass:	Tropane alkaloids [C0000492]
ClassyFire direct parent:	Aliphatic heteropolycyclic compounds
SMILES:	CN1C2CCC1CC(C2)OC(=O)[C@@H]1CCSS1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442998
CHEBI ID:	3194
KEGG ID:	C10849
EPA CompTox DB:	DTXCID50964461
Plant Metabolite Hub(Pmhub):	MS000021968

Calculated physicochemical properties (?):

Heavy Atoms:	17
Rings:	3
Aromatic Rings:	0
Rotatable Bonds:	3
van der Waals Molecular volume:	242.04 Å3 molecule-1
Toplogical Polar Sufrace Area:	29.54 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	3
logP:	3.74
Molar Refractivity:	74.68
Fraction sp3 Carbons:	0.92
sp3 Carbons:	11

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