Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43001
Common 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
RefMet Name:	Mycophenolate mofetil
Synonyms:	[PubChem Synonyms]
Exact Mass:	433.2101 (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:	C23H31NO7
InChIKey:	RTGDFNSFWBGLEC-SYZQJQIISA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Isocoumarans [C0004191]
ClassyFire subclass:	Isobenzofuranones [C0003409]
ClassyFire direct parent:	Phthalides [C0001873]
SMILES:	C/C(=CCc1c(c2c(COC2=O)c(C)c1OC)O)/CCC(=O)OCCN1CCOCC1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281078
CHEBI ID:	8764
HMDB ID:	HMDB0014826
KEGG ID:	C07908
Chemspider ID:	4444535
EPA CompTox DB:	DTXCID20810426
Plant Metabolite Hub(Pmhub):	MS000019697

Calculated physicochemical properties (?):

Heavy Atoms:	31
Rings:	3
Aromatic Rings:	1
Rotatable Bonds:	10
van der Waals Molecular volume:	415.17 Å3 molecule-1
Toplogical Polar Sufrace Area:	98.67 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	8
logP:	4.23
Molar Refractivity:	116.37
Fraction sp3 Carbons:	0.57
sp3 Carbons:	13

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