Metabolomics Structure Database

 
MW REGNO: 78588
Common Name:vanilloloside
Systematic Name:Vanillyl alcohol 4-O-beta-D-glucopyranoside
RefMet Name:Vanilloloside
Synonyms:Glucovanillyl alcohol [PubChem Synonyms]
Exact Mass:
316.1158 (neutral)    Calculate m/z:
Formula:C14H20O8
InChIKey:SIMPNXWTAVEOTO-RKQHYHRCSA-N
ClassyFire superclass:Organic oxygen compounds [C0004603]
ClassyFire class:Organooxygen compounds [C0000323]
ClassyFire subclass:Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:Glycosyl compounds [C0002105]
MoNA MS spectra:View MS spectra
SMILES:COc1cc(CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |&1:11,13,16,18,20|
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:44577222
CHEBI ID:68967
HMDB ID:HMDB0032013

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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