Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67944
Common Name:	Tremetone
Systematic Name:	1-[(2R)-2-isopropenyl-2,3-dihydrobenzofuran-5-yl]ethanone
RefMet Name:	Tremetone
Synonyms:	Tremeton; AC1L2VQM; AC1Q5GF9 [PubChem Synonyms]
Exact Mass:	202.0994 (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:	C13H14O2
InChIKey:	UVYUUQGGBNKRFU-CYBMUJFWSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Acetophenones [C0000119]
ClassyFire direct parent:	Acetophenones [C0000119]
SMILES:	C=C(C)[C@H]1Cc2cc(ccc2O1)C(=O)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	78673
CHEBI ID:	9656
HMDB ID:	HMDB0259119
KEGG ID:	C08992
Plant Metabolite Hub(Pmhub):	MS000020364

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