RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0162594
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
Synonyms	PubChem Synonyms
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
Molecular descriptors
Molfile	167098 (Download molfile/View MW Metabolite Database details)
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-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 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Alkaloids
Sub Class	Other alkaloids
Distribution of Saxitoxin 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 Saxitoxin
External Links
Pubchem CID	21602734
ChEBI ID	34970
KEGG ID	C13757
HMDB ID	HMDB0029368
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)