RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0108625
RefMet name	Brugine
Systematic name	(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (3S)-dithiolane-3-carboxylate
Synonyms	PubChem Synonyms
Exact mass	273.085723 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C12H19NO2S2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69584 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C12H19NO2S2/c1-13-8-2-3-9(13)7-10(6-8)15-12(14)11-4-5-16-17-11/h8-11H,2-7H2,1H3/t8?,9?,10?,11-/m0/s1
InChIKey	BOJOZZSCQUTEBY-QUBJWBRDSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CN1C2CCC1CC(C2)OC(=O)[C@@H]1CCSS1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Ornithine alkaloids
Sub Class	Tropane alkaloids
Distribution of Brugine in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Brugine
External Links
Pubchem CID	442998
ChEBI ID	3194
KEGG ID	C10849
EPA CompTox	DTXCID50964461
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)