RefMet Compound Details

MW structure	55725 (View MW Metabolite Database details)
RefMet name	Astromicin
Systematic name	N-[(1S,2R,3R,4S,5S,6R)-4-amino-3-({(2R,3R,6S)-3-amino-6-[(1S)-1-aminoethyl]tetrahydro-2H-pyran-2-yl}oxy)-2,5-dihydroxy-6-methoxycyclohexyl]-N-methylglycinamide
SMILES	C[C@@H]([C@@H]1CC[C@H]([C@H](O1)O[C@@H]1[C@H]([C@@H]([C@@H]([C@H]([C@H]1O)N(C)C(=O)CN)OC)O)N)N)N   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	405.258734 (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	C17H35N5O6	View other entries in RefMet with this formula
InChI	InChI=1S/C17H35N5O6/c1-7(19)9-5-4-8(20)17(27-9)28-15-11(21)13(24)16(26-3)12(14(15)25)22(2)10(23)6-18/h7-9,11-17,24-25H,4-6,18-21H2 ,1-3H3/t7-,8+,9-,11-,12-,13-,14+,15+,16+,17+/m0/s1
InChIKey	BIDUPMYXGFNAEJ-APGVDKLISA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organic oxygen compounds
Main Class	Organooxygen compounds
Sub Class	Organooxygen compounds
Pubchem CID	5284517
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)