RefMet Compound Details

MW structure	51064 (View MW Metabolite Database details)
RefMet name	1D-1-Guanidino-1-deoxy-3-dehydro-scyllo-inositol
Systematic name	1-[(1S,2S,3R,4S,6R)-2,3,4,6-tetrahydroxy-5-oxocyclohexyl]guanidine
SMILES	[C@@H]1([C@@H]([C@H]([C@@H](C(=O)[C@@H]1O)O)O)O)NC(=N)N   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	219.085522 (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	C7H13N3O5	View other entries in RefMet with this formula
InChI	InChI=1S/C7H13N3O5/c8-7(9)10-1-2(11)4(13)6(15)5(14)3(1)12/h1-4,6,11-13,15H,(H4,8,9,10)/t1-,2-,3+,4+,6-/m0/s1
InChIKey	MMPAYJAQJWVMJV-URDJKYRMSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organic oxygen compounds
Main Class	Alcohols and polyols
Sub Class	Inositols
Pubchem CID	5460106
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)