Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68055
Common Name:	Cibarian
Systematic Name:	[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-nitropropanoyloxy)tetrahydropyran-2-yl]methyl 3-nitropropanoate
RefMet Name:	Cibarian
Synonyms:	beta-D-Glucopyranose, 1,6-bis(3-nitropropanoate); AC1L2OG1; AR-1L8670; NSC 279516 [PubChem Synonyms]
Exact Mass:	382.0860 (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:	C12H18N2O12
InChIKey:	PUSAAHYGRLPDMQ-JPXBYFMYSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	Monosaccharides [C0001540]
SMILES:	C(C[N+](=O)[O-])C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)CC[N+](=O)[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:	100275
KEGG ID:	C08473
Plant Metabolite Hub(Pmhub):	MS000019945

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