RefMet Compound Details

MW structure	167098 (View MW Metabolite Database details)
RefMet name	Saxitoxin
Systematic name	[(3aR,4S,10aS)-2-amino-10,10-dihydroxy-6-imino-3,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-4-yl]methylcarbamate
SMILES	C1CN2C(=[NH2+])N[C@@H](COC(=O)N)[C@H]3[C@]2(C1(O)O)NC(=[NH2+])N3   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	299.134203 (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	C10H17N7O4	View other entries in RefMet with this formula
InChI	InChI=1S/C10H17N7O4/c11-6-15-5-4(3-21-8(13)18)14-7(12)17-2-1-9(19,20)10(5,17)16-6/h4-5,19-20H,1-3H2,(H2,12,14)(H2,13,18)(H3,11,15, 16)/t4-,5-,10-/m0/s1
InChIKey	RPQXVSUAYFXFJA-HGRQIUPRSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Alkaloids
Main Class	Alkaloids
Sub Class	Other alkaloids
Pubchem CID	21602734
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)