Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	41497
Common Name:	Trans-2, 3, 4-Trimethoxycinnamate
Systematic Name:	(2E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoic acid
RefMet Name:	trans-2,3,4-Trimethoxycinnamate
Synonyms:	[PubChem Synonyms]
Exact Mass:	238.0841 (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:	C12H14O5
InChIKey:	ZYOPDNLIHHFGEC-FNORWQNLSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Cinnamic acids and derivatives [C0000476]
ClassyFire subclass:	Hydroxycinnamic acids and derivatives [C0001391]
ClassyFire direct parent:	Coumaric acids and derivatives [C0000059]
SMILES:	COc1c(OC)c(ccc1/C=C/C(O)=O)OC
Studies:	Available studies (via RefMet name)

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PubChem CID:	735841
CHEBI ID:	166597
HMDB ID:	HMDB0011721
Chemspider ID:	642995

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