precursor

Showing entry for Sesquiphellandrene

Identification

PhytoHub ID
PHUB000147
Name
Sesquiphellandrene
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
204.357
Monoisotopic Mass
204.187800773
Chemical Formula
C15H24
IUPAC Name
3-(6-methylhept-5-en-2-yl)-6-methylidenecyclohex-1-ene
InChI Key
PHWISBHSBNDZDX-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14-15H,3,5,7,9,11H2,1-2,4H3
SMILES
CC(CCC=C(C)C)C1CCC(=C)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.03e-03 g/l
LogS (ALOGPS)
-5.00
LogP (ALOGPS)
5.71
Hydrogen Acceptors
0
Hydrogen Donors
0
Rotatable Bond Count
4
Polar Surface Area
0.0
Refractivity
70.5495
Polarizability
26.767156111820515
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
Not Available
pKa (strongest acidic)
Not Available
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Sesquiterpenoids
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
GingerHerbs and Spices 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

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