Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69387
Common Name:	Gerrardine
Systematic Name:	(3S,4S)-3-[(2R,5R)-5-[(3S,4S)-4-hydroxydithiolan-3-yl]-1-methyl-pyrrolidin-2-yl]dithiolan-4-ol
RefMet Name:	Gerrardine
Synonyms:	AC1L9D4N; CHEMBL521150; C10147 [PubChem Synonyms]
Exact Mass:	325.0299 (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:	C11H19NO2S4
InChIKey:	BEZBZIDWLUURMB-VCACHIOZSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyrrolidines [C0000218]
ClassyFire subclass:	N-alkylpyrrolidines [C0003449]
ClassyFire direct parent:	N-alkylpyrrolidines [C0003449]
SMILES:	CN1[C@H](CC[C@@H]1[C@H]1[C@H](CSS1)O)[C@H]1[C@H](CSS1)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	442637
CHEBI ID:	5339
KEGG ID:	C10147
Plant Metabolite Hub(Pmhub):	MS000021421

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