Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38488
Common Name:	3-Methyldioxyindole
Systematic Name:	3-hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one
RefMet Name:	3-Methyldioxyindole
Synonyms:	[PubChem Synonyms]
Exact Mass:	163.0633 (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:	C9H9NO2
InChIKey:	XCHBYBKNFIOSBB-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Indoles and derivatives [C0000211]
ClassyFire subclass:	Indolines [C0001146]
ClassyFire direct parent:	Indolines [C0001146]
SMILES:	CC1(c2ccccc2NC1=O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	151066
CHEBI ID:	28254
HMDB ID:	HMDB0004186
KEGG ID:	C05834
Chemspider ID:	133151
METLIN ID:	7024
Plant Metabolite Hub(Pmhub):	MS000018891

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