Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	150783
Common Name:	Tranilast
Systematic Name:	2-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enamido]benzoic acid
RefMet Name:	2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoic acid
Synonyms:	N-(3,4-Dimethoxycinnamoyl)anthranilic acid; Tranilast; Tranilastum [PubChem Synonyms]
Exact Mass:	327.1107 (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:	C18H17NO5
InChIKey:	NZHGWWWHIYHZNX-CSKARUKUSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Cinnamic acids and derivatives [C0000476]
ClassyFire subclass:	Cinnamic acid amides [C0002810]
ClassyFire direct parent:	N-cinnamoylanthranilic acids [C0004561]
SMILES:	COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC
Studies:	Available studies (via RefMet name)

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Calculated physicochemical properties:

No data available

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