precursor

Showing entry for Falcarindiol 8-methyl ether

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
Similar Structures

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

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0190000000-0eb9e9234fcf19bb48e22019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-7690000000-584a0ab463136da3e29d2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9220000000-9991b345544695c31c012019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-d05277848e7858d3fb902019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-1290000000-dfc8b2c3964c7706599a2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-4970000000-29f5d0cd1dfcb3ebaf4f2019-02-23View Spectrum

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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