Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53321
Common Name:	Nereistoxin
Systematic Name:	N,N-dimethyl-1,2-dithiolan-4-amine
RefMet Name:	Nereistoxin
Synonyms:	Nereistoxin [PubChem Synonyms]
Exact Mass:	149.0333 (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:	C5H11NS2
InChIKey:	DSOOGBGKEWZRIH-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Dithiolanes [C0000484]
ClassyFire subclass:	1,2-dithiolanes [C0003372]
ClassyFire direct parent:	1,2-dithiolanes [C0003372]
SMILES:	CN(C)C1CSSC1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	15402
CHEBI ID:	7521
HMDB ID:	HMDB0255542
Marine Natural Products DB:	CMNPD7
Plant Metabolite Hub(Pmhub):	MS000022348

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