precursor

Showing entry for Vitispirane

Identification

PhytoHub ID
PHUB000098
Name
Vitispirane
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
192.302
Monoisotopic Mass
192.151415264
Chemical Formula
C13H20O
IUPAC Name
2,10,10-trimethyl-6-methylidene-1-oxaspiro[4.5]dec-7-ene
InChI Key
DUPDJVDPPBFBPL-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C13H20O/c1-10-6-5-8-12(3,4)13(10)9-7-11(2)14-13/h5-6,11H,1,7-9H2,2-4H3
SMILES
CC1CCC2(O1)C(=C)C=CCC2(C)C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.14e-02 g/l
LogS (ALOGPS)
-3.95
LogP (ALOGPS)
4.25
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
0
Polar Surface Area
9.23
Refractivity
60.03450000000001
Polarizability
22.83171455197106
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.221549307460428
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 Food Phytochemical

Family
Terpenoids
Class
Monoterpenoids
Sub-class
Not Available

Spectra from Online Resources

Record IDSourceDescriptionView
JP005229MassBankEI-B Spectrum - -, [M]+*View Spectra

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView

Food Sources

NameGroup
GrapeFruit, Berries PublicationsShow
Grape wineBeverages, Alcoholic PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

Back