Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	71804
Common Name:	(E)-3-(1H-indol-3-yl)acrylic acid
Systematic Name:	(E)-3-(1H-indol-3-yl)acrylic acid
RefMet Name:	trans-3-Indoleacrylic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	187.0630 (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:	C11H9NO2
InChIKey:	PLVPPLCLBIEYEA-AATRIKPKSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Indoles and derivatives [C0000211]
ClassyFire subclass:	Indoles [C0002497]
ClassyFire direct parent:	Indoles [C0002497]
SMILES:	c1ccc2c(c1)c(/C=C/C(=O)O)c[nH]2
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	5375048
CHEBI ID:	132244
HMDB ID:	HMDB0000734
MetaCyc ID:	CPD-11578

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