Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	206526
Common Name:	3',4-Dimethoxyrosmarinic acid-4'-glucuronide
Systematic Name:	(2S,3S,4S,5R,6S)-6-{5-[(2S)-2-carboxy-2-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}ethyl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
RefMet Name:	3',4-Dimethoxyrosmarinic acid 4'-glucuronide
Synonyms:	3',4-Dimethoxyrosmarinic acid-4'-glucuronide [PubChem Synonyms]
Exact Mass:	564.1479 (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:	C26H28O14
InChIKey:	ZSJJSZJVEBNLNX-WFTSJXPJSA-N
SMILES:	COc1ccc(/C=C/C(=O)O[C@@H](Cc2ccc(c(c2)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)OC)C(=O)O)cc1O
Studies:	Available studies (via RefMet name)

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External database links:

PhytoHub ID:

PHUB002731

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