Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	167098
Common Name:	saxitoxin
RefMet Name:	Saxitoxin
Synonyms:	[PubChem Synonyms]
Exact Mass:	301.1488 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C10H19N7O4
InChIKey:	RPQXVSUAYFXFJA-HGRQIUPRSA-P
ClassyFire superclass:	Phenylpropanoids and polyketides
ClassyFire class:	Saxitoxins, gonyautoxins, and derivatives
SMILES:	C1CN2C(=[NH2+])N[C@@H](COC(=O)N)[C@H]3[C@]2(C1(O)O)NC(=[NH2+])N3
Studies:	Available studies (via RefMet name)

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Calculated physicochemical properties:

No data available

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y