Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	167099
Common Name:	neosaxitoxin
Synonyms:	[PubChem Synonyms]
Exact Mass:	317.1437 (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:	C10H19N7O5
InChIKey:	PPEKGEBBBBNZKS-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)O
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	23427063
Marine Natural Products DB:	CMNPD296
Plant Metabolite Hub(Pmhub):	MS000044311

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.