Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69586
Common Name:	Calystegin B2
Systematic Name:	(2S,3R,4R)-8-azabicyclo[3.2.1]octane-2,3,4,5-tetrol
RefMet Name:	Calystegin B2
Synonyms:	AC1L9DU2; C10851; (2S,3R,4R)-8-azabicyclo[3.2.1]octane-2,3,4,5-tetrol [PubChem Synonyms]
Exact Mass:	175.0845 (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:	C7H13NO4
InChIKey:	FXFBVZOJVHCEDO-NMACYSKISA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Tropane alkaloids [C0000492]
ClassyFire subclass:	Tropane alkaloids [C0000492]
ClassyFire direct parent:	Aliphatic heteropolycyclic compounds
SMILES:	C1CC2([C@@H]([C@@H]([C@H](C1N2)O)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	443000
CHEBI ID:	3337
HMDB ID:	HMDB0038594
KEGG ID:	C10851
Plant Metabolite Hub(Pmhub):	MS000021970

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