Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44026
Common Name:	Indole-3-methyl acetate
Systematic Name:	methyl 2-(1H-indol-3-yl)acetate
RefMet Name:	Indole-3-methyl acetate
Synonyms:	[PubChem Synonyms]
Exact Mass:	189.0790 (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:	C11H11NO2
InChIKey:	KTHADMDGDNYQRX-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Indoles and derivatives [C0000211]
ClassyFire subclass:	Indolyl carboxylic acids and derivatives [C0001290]
ClassyFire direct parent:	Indole-3-acetic acid derivatives [C0001252]
SMILES:	COC(=O)Cc1c[nH]c2ccccc12
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	74706
CHEBI ID:	72782
HMDB ID:	HMDB0029738
Chemspider ID:	67279
MetaCyc ID:	CPD-10546
Natural Products Atlas ID:	NP006137
Marine Natural Products DB:	CMNPD15973
Plant Metabolite Hub(Pmhub):	MS000000414

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