Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44679
Common Name:	6-Pentyl-2H-pyran-2-one
Systematic Name:	6-pentyl-2H-pyran-2-one
Synonyms:	[PubChem Synonyms]
Exact Mass:	166.0994 (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:	C10H14O2
InChIKey:	MAUFTTLGOUBZNA-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Pyrans
ClassyFire subclass:	Pyranones and derivatives
ClassyFire direct parent:	Pyranones and derivatives
Massbank MS spectra:	View MS spectra
SMILES:	CCCCCc1cccc(=O)o1
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	33960
CHEBI ID:	66729
HMDB ID:	HMDB0031085
Chemspider ID:	31302
EPA CompTox DB:	DTXCID8027589
Plant Metabolite Hub(Pmhub):	MS000218722

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.