Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43602
Common Name:	Molindone
Systematic Name:	3-ethyl-2-methyl-5-(morpholin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-4-one
RefMet Name:	Molindone
Synonyms:	[PubChem Synonyms]
Exact Mass:	276.1838 (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:	C16H24N2O2
InChIKey:	KLPWJLBORRMFGK-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Indoles and derivatives [C0000211]
ClassyFire subclass:	Indoles and derivatives [C0000211]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	CCc1c(C)[nH]c2CCC(CN3CCOCC3)C(=O)c12
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	23897
CHEBI ID:	103799
HMDB ID:	HMDB0015555
KEGG ID:	C07230
Chemspider ID:	22342
EPA CompTox DB:	DTXCID603332
Plant Metabolite Hub(Pmhub):	MS000004647

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