Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49709
Common Name:	Tiapride
Systematic Name:	N-[2-(diethylamino)ethyl]-5-methanesulfonyl-2-methoxybenzene-1-carboximidic acid
RefMet Name:	Tiapride
Synonyms:	[PubChem Synonyms]
Exact Mass:	328.1457 (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:	C15H24N2O4S
InChIKey:	JTVPZMFULRWINT-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzoic acids and derivatives [C0000176]
ClassyFire direct parent:	Benzamides [C0000178]
MoNA MS spectra:	View MS spectra
SMILES:	CCN(CC)CCN=C(c1cc(ccc1OC)S(=O)(=O)C)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5467
HMDB ID:	HMDB0042039
Chemspider ID:	5268
EPA CompTox DB:	DTXCID903664
Plant Metabolite Hub(Pmhub):	MS000001579

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