Metabolomics Structure Database

 
MW REGNO: 134374
Common Name:Nootkatone
Systematic Name:(4R,4aS,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
Synonyms: [PubChem Synonyms]
Exact Mass:
218.1671 (neutral)    Calculate m/z:
Formula:C15H22O
InChIKey:WTOYNNBCKUYIKC-JMSVASOKSA-N
ClassyFire superclass:Lipids and lipid-like molecules [C0000012]
ClassyFire class:Prenol lipids [C0000259]
ClassyFire subclass:Sesquiterpenoids [C0001550]
ClassyFire direct parent:Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids [C0003655]
Massbank MS spectra:View MS spectra
SMILES:C=C(C)[C@@H]1CCC2=CC(=O)C[C@@H](C)[C@]2(C)C1
Studies:Available studies(via PubChem CID)

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External database links:

PubChem CID:1268142
CHEMBL ID:CHEMBL446299
PhytoHub ID:PHUB000141

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

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