Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68855
Common Name:	(S)-4-Nonanolide
Systematic Name:	(5S)-5-pentyltetrahydrofuran-2-one
RefMet Name:	(S)-4-Nonanolide
Synonyms:	(5S)-5-pentyloxolan-2-one; (S)-Dihydro-5-pentyl-2(3H)-furanone; AC1L9BCA; SureCN1358227; (5S)-5-pentyl-2-oxolanone [PubChem Synonyms]
Exact Mass:	156.1150 (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:	C9H16O2
InChIKey:	OALYTRUKMRCXNH-QMMMGPOBSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Lactones
ClassyFire subclass:	Gamma butyrolactones
ClassyFire direct parent:	Gamma butyrolactones
SMILES:	CCCCC[C@H]1CCC(=O)O1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	441574
CHEBI ID:	10575
KEGG ID:	C08501
Plant Metabolite Hub(Pmhub):	MS000015957

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