Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	65725
Common Name:	1-O-vanilloyl-beta-D-glucose
Systematic Name:	1-O-(4-hydroxy-3-methoxybenzoyl)-beta-D-glucopyranose
RefMet Name:	1-O-Vanilloyl-beta-D-glucose
Synonyms:	1-O-vanilloyl-beta-D-glucose [PubChem Synonyms]
Exact Mass:	330.0951 (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:	C14H18O9
InChIKey:	YROOZUQRTLHXIO-DIACKHNESA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Tannins [C0000238]
ClassyFire subclass:	Hydrolyzable tannins [C0001710]
ClassyFire direct parent:	Hydrolyzable tannins [C0001710]
MoNA MS spectra:	View MS spectra
SMILES:	COc1cc(ccc1O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)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:	14132344
CHEBI ID:	71512
HMDB ID:	HMDB0302470

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