Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43232
Common Name:	Ramelteon
Systematic Name:	N-{2-[(8S)-1H,2H,6H,7H,8H-indeno[5,4-b]furan-8-yl]ethyl}propanamide
Synonyms:	[PubChem Synonyms]
Exact Mass:	259.1572 (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:	C16H21NO2
InChIKey:	YLXDSYKOBKBWJQ-LBPRGKRZSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Indanes [C0000027]
ClassyFire subclass:	Indanes [C0000027]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
MoNA MS spectra:	View MS spectra
SMILES:	CCC(=O)NCC[C@@H]1CCc2ccc3c(CCO3)c12
Studies:	-

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External database links:

PubChem CID:	208902
CHEBI ID:	321962
HMDB ID:	HMDB0015115
Chemspider ID:	181000
EPA CompTox DB:	DTXCID4025951

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