precursor

Showing entry for Falcarinone

Identification

PhytoHub ID
PHUB001868
Name
Falcarinone
Systematic Name
Not Available
Synonyms
  • Panaxynone
CAS Number
4117-11-7
Average Mass
242.362
Monoisotopic Mass
242.167065328
Chemical Formula
C17H22O
IUPAC Name
(9Z)-heptadeca-1,9-dien-4,6-diyn-3-one
InChI Key
UQEBOJRXTNLPKZ-KHPPLWFESA-N
InChI Identifier
InChI=1S/C17H22O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11H,2-3,5-9,12H2,1H3/b11-10-
SMILES
CCCCCCC\C=C/CC#CC#CC(=O)C=C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.08e-03 g/l
LogS (ALOGPS)
-5.07
LogP (ALOGPS)
5.99
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
11
Polar Surface Area
17.07
Refractivity
80.57259999999998
Polarizability
30.75293365697948
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-6.472143170179478
pKa (strongest acidic)
Not Available
Number of Rings
0
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Miscellaneous phytochemicals
Class
Not Available
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Organooxygen compounds
Super-class
Organic oxygen compounds
Sub-class
Carbonyl compounds
Direct Parent Name
Enones
Alternative Parent Names
["Acryloyl compounds", "Hydrocarbon derivatives", "Ketones", "Organic oxides"]
External Descriptor Annotations
["ynone"]
Substituent Names
["Acryloyl-group", "Aliphatic acyclic compound", "Enone", "Hydrocarbon derivative", "Ketone", "Organic oxide"]

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
CarrotVegetables, Root vegetablesShow
CeleriacVegetables, Root vegetables PublicationsShow
ParsnipVegetables, Root vegetablesShow

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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