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
ClassyFire class:	Cinnamic acids and derivatives
ClassyFire subclass:	Cinnamic acid amides
ClassyFire direct parent:	N-cinnamoylanthranilic acids
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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.