RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0200881
RefMet name	Neosaxitoxin
Synonyms	PubChem Synonyms
Exact mass	317.14367 (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	C10H19N7O5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	167099 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	PPEKGEBBBBNZKS-HGRQIUPRSA-P	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C1CN2C(=[NH2+])N([C@@H](COC(=O)N)[C@H]3[C@]2(C1(O)O)NC(=[NH2+])N3)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Arginine alkaloids
Sub Class	Saxitoxins
Distribution of Neosaxitoxin 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 Neosaxitoxin
External Links
Pubchem CID	23427063
ChEBI ID	167561
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)