Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	78634
Common Name:	Indole-3-acetaldoxime N-oxide
Systematic Name:	1-(1H-indol-3-yl)-2-aci-nitroethane
RefMet Name:	Indole-3-acetaldoxime N-oxide
Synonyms:	[PubChem Synonyms]
Exact Mass:	190.0742 (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:	C10H10N2O2
InChIKey:	LZEDEUNADWSJKX-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Indoles and derivatives
ClassyFire subclass:	Indoles
ClassyFire direct parent:	3-alkylindoles
SMILES:	c1ccc2c(c1)c(C/C=[N+](O)/[O-])c[nH]2
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	46173868
CHEBI ID:	136445
KEGG ID:	C17204
Plant Metabolite Hub(Pmhub):	MS000025654

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