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
Similar Structures

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

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

NameGroup
QuinoaPulses and beans 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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