5-Octadecylresorcinol
precursor
Showing entry for 5-Octadecylresorcinol
Identification
- PhytoHub ID
- PHUB002318
- Name
- 5-Octadecylresorcinol
- Systematic Name
- Not Available
- Synonyms
- 5-n-octadecyl-resorcinol
- 5-Octadecylresorcinol
- CAS Number
- Not Available
- Average Mass
- 362.598
- Monoisotopic Mass
- 362.318480592
- Chemical Formula
- C24H42O2
- IUPAC Name
- 5-octadecylbenzene-1,3-diol
- InChI Key
- DIYZHCBFGMXRHF-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C24H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-23(25)21-24(26)20-22/h19-21,25-26H,2-18H2,1H3
- SMILES
CCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1
- Structure
Structure for 5-Octadecylresorcinol
Calculated Properties
- Solubility (ALOGPS)
- 1.20e-04 g/l
- LogS (ALOGPS)
- -6.48
- LogP (ALOGPS)
- 9.08
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 17
- Polar Surface Area
- 40.46
- Refractivity
- 113.27799999999999
- Polarizability
- 48.74597761415197
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -5.6650579160485925
- pKa (strongest acidic)
- 9.359032641624808
- Number of Rings
- 1
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
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 Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Quinoa | Pulses and beans | 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