Falcarindiol 8-methyl ether
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
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
External Links
No external links
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
Name | Group | |||
---|---|---|---|---|
Celeriac | Vegetables, Root vegetables | Publications | Show |
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