Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	206537
Common Name:	4,4'-Dimethoxyrosmarinic acid-3-glucuronide
Systematic Name:	4,4'-Dimethoxyrosmarinic acid-3-glucuronide
RefMet Name:	4,4'-Dimethoxyrosmarinic acid-3-glucuronide
Synonyms:	4,4'-Dimethoxyrosmarinic acid-3-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:	AJGFVPRLNAGALB-WFTSJXPJSA-N
NPclassifier pathway:	Shikimates and Phenylpropanoids
NPclassifier superclass:	Phenylpropanoids (C6-C3)
NPclassifier class:	Cinnamic acids and derivatives
SMILES:	COc1ccc(/C=C/C(=O)O[C@@H](Cc2ccc(c(c2)OC)O)C(=O)O)cc1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.