Metabolomics Structure Database

 
MW REGNO: 78625
Common Name:Anthocyanin 3'-O-beta-D-glucoside
Systematic Name:Anthocyanin 3'-O-beta-D-glucopyranoside
RefMet Name:Anthocyanin 3'-O-beta-D-glucoside
Synonyms: [PubChem Synonyms]
Exact Mass:
385.1287 (neutral)    Calculate m/z:
Formula:C21H21O7
InChIKey:LVLDBAMRQAHLTF-YMQHIKHWSA-N
ClassyFire superclass:Phenylpropanoids and polyketides [C0000261]
ClassyFire class:Flavonoids [C0000334]
ClassyFire subclass:Flavonoid glycosides [C0001111]
ClassyFire direct parent:Flavonoid O-glycosides [C0001583]
SMILES:c1ccc2c(c1)ccc(c1cccc(c1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)[o+]2
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:56928084
KEGG ID:C15550
Plant Metabolite Hub(Pmhub):MS000024658

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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