Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51089
Common Name:	Hexano-6-lactone
Systematic Name:	oxepan-2-one
Synonyms:	1,6-hexanolide; 2-oxacycloheptanone; 2-oxohexamethylene oxide; 6-hexanolactone; 6-hydroxyhexanoic acid lactone; 6-hydroxyhexanoic acid, epsilon-lactone; caprolactone; epsilon-caprolactone monomer; hexan-6-olide; hexano-6-lactone; hexanoic acid, epsilon-lactone [PubChem Synonyms]
Exact Mass:	114.0681 (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:	C6H10O2
InChIKey:	PAPBSGBWRJIAAV-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Lactones [C0000050]
ClassyFire subclass:	Lactones [C0000050]
ClassyFire direct parent:	Aliphatic heteromonocyclic compounds
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C1CCC(=O)OCC1
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10401
CHEBI ID:	17915
HMDB ID:	HMDB0060476
BMRB ID:	bmse000493
MetaCyc ID:	CPD-101
NP-MRD ID(NMR):	NP0002758
Plant Metabolite Hub(Pmhub):	MS000017383

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