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
ClassyFire class:	Organooxygen compounds
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates
ClassyFire direct parent:	Monosaccharides
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
CHEBI ID:	3692
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
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.