RefMet Compound Details

MW structure	43186 (View MW Metabolite Database details)
RefMet name	Spectinomycin
Systematic name	(1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.0^{3,8}]tetradecan-7-one
SMILES	C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]1[C@H]([C@@H]([C@@H]([C@@H]([C@H]1O2)NC)O)NC)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	332.158353 (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	C14H24N2O7	View other entries in RefMet with this formula
InChI	InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+, 9+,10+,11-,12-,13+,14+/m1/s1
InChIKey	UNFWWIHTNXNPBV-WXKVUWSESA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organic nitrogen compounds
Main Class	Cyclohexylamines
Sub Class	Cyclohexylamines
Pubchem CID	15541
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)