RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0188048
RefMet 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	PubChem Synonyms
Exact mass	496.158080 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C23H28O12	View other entries in RefMet with this formula
Molecular descriptors
Molfile	206756 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	BYFGTSAYQQIUCN-HGIHDBQLSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C/C(=C\Cc1c(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 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Isobenzofuranones
Sub Class	Phthalides
Distribution of Mycophenolic acid glucuronide in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Mycophenolic acid glucuronide
External Links
Pubchem CID	6442661
ChEBI ID	232439
Chemspider ID	4946725
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)