RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136484
RefMet name	Mycophenolate mofetil
Systematic name	2-(morpholin-4-yl)ethyl (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoate
Synonyms	PubChem Synonyms
Exact mass	433.210054 (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	C23H31NO7	View other entries in RefMet with this formula
Molecular descriptors
Molfile	43001 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3 H3/b15-4+
InChIKey	RTGDFNSFWBGLEC-SYZQJQIISA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C/C(=C\Cc1c(c2c(COC2=O)c(C)c1OC)O)/CCC(=O)OCCN1CCOCC1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Isobenzofuranones
Sub Class	Isobenzofuranones
Distribution of Mycophenolate mofetil 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 Mycophenolate mofetil
External Links
Pubchem CID	5281078
ChEBI ID	8764
KEGG ID	C07908
HMDB ID	HMDB0014826
Chemspider ID	4444535
EPA CompTox	DTXCID20810426
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)