Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42546
Common Name:	M4
Systematic Name:	5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydro-1H-inden-1-one
Synonyms:	[PubChem Synonyms]
Exact Mass:	289.1678 (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:	C17H23NO3
InChIKey:	PGBZORAISITZTF-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Indanes [C0000027]
ClassyFire subclass:	Indanones [C0001151]
ClassyFire direct parent:	Indanones [C0001151]
SMILES:	COc1cc2CC(CC3CCNCC3)C(=O)c2cc1OC
Studies:	-

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PubChem CID:	10446897
CHEBI ID:	308602
HMDB ID:	HMDB0013960
KEGG ID:	C06128
Chemspider ID:	8622316

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