Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51942
Common Name:	1,6,6-trimethyl-2,7-dioxabicyclo[3.2.2]nonan-3-one
Systematic Name:	1,6,6-trimethyl-2,7-dioxabicyclo[3.2.2]nonan-3-one
RefMet Name:	1,6,6-Trimethyl-2,7-dioxabicyclo[3.2.2]nonan-3-one
Synonyms:	1,6,6-trimethyl-2,7-dioxabicyclo[3.2.2]nonan-3-one [PubChem Synonyms]
Exact Mass:	184.1099 (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:	C10H16O3
InChIKey:	KAUZXNDCPVMFCH-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Lactones [C0000050]
ClassyFire subclass:	Lactones [C0000050]
ClassyFire direct parent:	Aliphatic heteropolycyclic compounds
SMILES:	CC1(C)C2CCC(C)(OC(=O)C2)O1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	440456
CHEBI ID:	29064
MetaCyc ID:	CPD-788
Plant Metabolite Hub(Pmhub):	MS000018472

Calculated physicochemical properties (?):

Heavy Atoms:	13
Rings:	3
Aromatic Rings:	0
Rotatable Bonds:	0
van der Waals Molecular volume:	176.77 Å3 molecule-1
Toplogical Polar Sufrace Area:	39.67 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	3
logP:	2.43
Molar Refractivity:	48.03
Fraction sp3 Carbons:	0.90
sp3 Carbons:	9

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