Identification

PhytoHub ID
PHUB000145
Name
Rotundone
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
218.34
Monoisotopic Mass
218.167065328
Chemical Formula
C15H22O
IUPAC Name
3,8-dimethyl-5-(prop-1-en-2-yl)-3,4,5,6,7,8-hexahydro-2H-azulen-1-one
InChI Key
NUWMTBMCSQWPDG-UHFFFAOYNA-N
InChI Identifier
InChI=1/C15H22O/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)16/h10-12H,1,5-8H2,2-4H3
SMILES
CC1CC(=O)C2=C1CC(CCC2C)C(C)=C
Structure

Calculated Properties

Solubility (ALOGPS)
1.11e-01 g/l
LogS (ALOGPS)
-3.29
LogP (ALOGPS)
4.04
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
1
Polar Surface Area
17.07
Refractivity
67.95249999999999
Polarizability
26.56298262326235
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.970019100795242
pKa (strongest acidic)
Not Available
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Precursor

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

Food Sources

NameGroup
Grape wineBeverages, Alcoholic PublicationsShow
PepperHerbs and Spices PublicationsShow

Food Sources of its Precursor(s)

No food source information available of its precursor(s)

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No inter-individual variations available

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