Metabolomics Structure Database

 
MW REGNO: 68826
Common Name:Neohesperidose
Systematic Name:(2S,3R,4R,5R,6S)-2-methyl-6-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol
RefMet Name:Neohesperidose
Synonyms:2-O-alpha-L-Rhamnopyranosyl-D-glucopyranose; C08244; SureCN6521257; Ambap17074-02-1; AC1L9B54 [PubChem Synonyms]
Exact Mass:
326.1213 (neutral)    Calculate m/z:
Formula:C12H22O10
InChIKey:VSRVRBXGIRFARR-OUEGHFHCSA-N
ClassyFire superclass:Organic oxygen compounds [C0004603]
ClassyFire class:Organooxygen compounds [C0000323]
ClassyFire subclass:Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:O-glycosyl compounds [C0002207]
SMILES:C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@H]1O)O)O)O)O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:441426
HMDB ID:HMDB0302540
KEGG ID:C08244
EPA CompTox DB:DTXCID80826785
Plant Metabolite Hub(Pmhub):MS000019775

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

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