Identification

PhytoHub ID
PHUB000141
Name
Nootkatone
Synonyms
Not Available
CAS Number
Not Available
Average Mass
218.34
Monoisotopic Mass
218.167065328
Chemical Formula
C15H22O
IUPAC Name
nootkatone
InChI Key
WTOYNNBCKUYIKC-JMSVASOKSA-N
InChI Identifier
InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1
SMILES
C[C@@H]1CC(=O)C=C2CC[C@H](C[C@@]12C)C(C)=C
Structure

Calculated Properties

Solubility (ALOGPS)
2.88e-02 g/l
LogS (ALOGPS)
-3.88
LogP (ALOGPS)
3.89
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
1
Polar Surface Area
17.07
Refractivity
68.0705
Polarizability
26.237368696721692
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.825729591983798
pKa (strongest acidic)
18.911701752706282
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Taxonomy

Family
Terpenoids
Class
Sesquiterpenoids
Sub-class
Not Available

Spectra

Record IDSourceDescriptionView
JP005158MassBankEI-B Spectrum - -, [M]+*View Spectra
JP005486MassBankEI-B Spectrum - -, [M]+*View Spectra
JP005490MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006313MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006314MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007136MassBankEI-B Spectrum - -, [M]+*View Spectra

Food Sources

NameGroup
GrapefruitFruit, Citrus PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Nootkatone Nootkatone-13,14-diolrabbiturine (major)C15H24O3252.172544633 Publications
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