Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	71468
Common Name:	Mebeverine
Systematic Name:	3,4-dimethoxybenzoic acid 4-[ethyl-[2-(4-methoxyphenyl)-1-methyl-ethyl]amino]butyl ester
RefMet Name:	Mebeverine
Synonyms:	[PubChem Synonyms]
Exact Mass:	429.2520 (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:	C25H35NO5
InChIKey:	VYVKHNNGDFVQGA-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzoic acids and derivatives [C0000176]
ClassyFire direct parent:	P-methoxybenzoic acids and derivatives [C0002346]
Massbank MS spectra:	View MS spectra
SMILES:	CCN(CCCCOC(=O)c1ccc(c(c1)OC)OC)C(C)Cc1ccc(cc1)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4031
CHEBI ID:	91514
HMDB ID:	HMDB0254388
EPA CompTox DB:	DTXCID803238
Plant Metabolite Hub(Pmhub):	MS000003478

Calculated physicochemical properties (?):

Heavy Atoms:	31
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	14
van der Waals Molecular volume:	431.01 Å3 molecule-1
Toplogical Polar Sufrace Area:	57.23 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	6
logP:	5.74
Molar Refractivity:	124.45
Fraction sp3 Carbons:	0.48
sp3 Carbons:	12

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