Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	78594
Common Name:	cis-Dihydroagarofuran
Systematic Name:	(1S,2R,6R,9R)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecane
RefMet Name:	cis-Dihydroagarofuran
Synonyms:	[PubChem Synonyms]
Exact Mass:	222.1984 (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:	C15H26O
InChIKey:	HVAVUZLEYSAYGE-GBOPCIDUSA-N
SMILES:	C[C@@H]1CCC[C@]2(C)CC[C@@H]3C[C@]12OC3(C)C
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	90478975
CHEBI ID:	166672

Calculated physicochemical properties:

No data available

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