Identification

PhytoHub ID
PHUB001866
Name
Falcarindiol 8-methyl ether
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
274.404
Monoisotopic Mass
274.193280077
Chemical Formula
C18H26O2
IUPAC Name
(3R,9Z)-8-methoxyheptadeca-1,9-dien-4,6-diyn-3-ol
InChI Key
ATAPIWUGAQVIQM-DRGUFAJJSA-N
InChI Identifier
InChI=1S/C18H26O2/c1-4-6-7-8-9-10-11-15-18(20-3)16-13-12-14-17(19)5-2/h5,11,15,17-19H,2,4,6-10H2,1,3H3/b15-11-/t17-,18?/m1/s1
SMILES
CCCCCCC\C=C/C(OC)C#CC#C[C@H](O)C=C
Structure

Calculated Properties

Solubility (ALOGPS)
3.73e-03 g/l
LogS (ALOGPS)
-4.87
LogP (ALOGPS)
5.08
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
12
Polar Surface Area
29.46
Refractivity
87.3769
Polarizability
34.73027429068578
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.5859669664010796
pKa (strongest acidic)
13.200349871053772
Number of Rings
0
Rule of Five
No
Bioavailability
No
Ghose Filter
Yes
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
Fatty Acyls
Super-class
Lipids and lipid-like molecules
Sub-class
Fatty alcohols
Direct Parent Name
Long-chain fatty alcohols
Alternative Parent Names
["Dialkyl ethers", "Hydrocarbon derivatives", "Secondary alcohols"]
External Descriptor Annotations
Not Available
Substituent Names
["Alcohol", "Aliphatic acyclic compound", "Dialkyl ether", "Ether", "Hydrocarbon derivative", "Long chain fatty alcohol", "Organic oxygen compound", "Organooxygen compound", "Secondary alcohol"]

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
CeleriacVegetables, Root vegetables 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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