Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	206756
Common Name:	Mycophenolic acid glucuronide
Systematic Name:	(2S,3S,4S,5R,6S)-6-[[5-[(E)-5-carboxy-3-methyl-pent-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-4-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
Synonyms:	Mycophenolic acid 7-O-glucuronide [PubChem Synonyms]
Exact Mass:	496.1581 (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:	C23H28O12
InChIKey:	BYFGTSAYQQIUCN-HGIHDBQLSA-N
ClassyFire superclass:	Organic oxygen compounds
ClassyFire class:	Organooxygen compounds
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates
ClassyFire direct parent:	Phenolic glycosides
SMILES:	C/C(=CCc1c(c(C)c2COC(=O)c2c1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)OC)/CCC(=O)O
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	6442661
Chemspider ID:	4946725

Calculated physicochemical properties:

No data available

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