Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43267
Common Name:	Mycophenolic acid
Systematic Name:	(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
RefMet Name:	Mycophenolic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	320.1260 (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:	C17H20O6
InChIKey:	HPNSFSBZBAHARI-RUDMXATFSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Isocoumarans [C0004191]
ClassyFire subclass:	Isobenzofuranones [C0003409]
ClassyFire direct parent:	Phthalides [C0001873]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C/C(=C\Cc1c(c2c(COC2=O)c(C)c1OC)O)/CCC(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	446541
CHEBI ID:	168396
HMDB ID:	HMDB0015159
Chemspider ID:	393865
Natural Products Atlas ID:	NP015757
NP-MRD ID(NMR):	NP0005145
EPA CompTox DB:	DTXCID00810065
Plant Metabolite Hub(Pmhub):	MS000000752

Calculated physicochemical properties (?):

Heavy Atoms:	23
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	6
van der Waals Molecular volume:	303.94 Å3 molecule-1
Toplogical Polar Sufrace Area:	95.13 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	6
logP:	2.73
Molar Refractivity:	82.85
Fraction sp3 Carbons:	0.41
sp3 Carbons:	7

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