5-Heptadecenylresorcinol
precursor
Showing entry for 5-Heptadecenylresorcinol
Identification
- PhytoHub ID
- PHUB000553
- Name
- 5-Heptadecenylresorcinol
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 346.555
- Monoisotopic Mass
- 346.287180464
- Chemical Formula
- C23H38O2
- IUPAC Name
- 5-[(8Z)-heptadec-8-en-1-yl]benzene-1,3-diol
- InChI Key
- DQSWQRFGZIJUCI-KTKRTIGZSA-N
- InChI Identifier
InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h9-10,18-20,24-25H,2-8,11-17H2,1H3/b10-9-
- SMILES
CCCCCCCC\C=C/CCCCCCCC1=CC(O)=CC(O)=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.64e-04 g/l
- LogS (ALOGPS)
- -6.33
- LogP (ALOGPS)
- 8.75
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 15
- Polar Surface Area
- 40.46
- Refractivity
- 109.79359999999998
- Polarizability
- 44.953229763109974
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -5.665057916048886
- pKa (strongest acidic)
- 9.359032641616453
- Number of Rings
- 1
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 90971740
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Alkylresorcinols
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Phenols
- Super-class
- Benzenoids
- Sub-class
- Benzenediols
- Direct Parent Name
- Resorcinols
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Benzene and substituted derivatives", "Hydrocarbon derivatives", "Organooxygen compounds"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "Resorcinol"]
Spectra from Online Resources
No spectra information available
Food Sources
Name | Group | |||
---|---|---|---|---|
Rye | Cereals and cereal products | 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