precursor

Showing entry for 5-Pentacosenylresorcinol

Identification

PhytoHub ID
PHUB000559
Name
5-Pentacosenylresorcinol
Systematic Name
5-[(1E)-pentacos-1-en-1-yl]benzene-1,3-diol
Synonyms
  • Alkylresorcinol 25:1
CAS Number
Not Available
Average Mass
458.771
Monoisotopic Mass
458.412380979
Chemical Formula
C31H54O2
IUPAC Name
5-[(1E)-pentacos-1-en-1-yl]benzene-1,3-diol
InChI Key
VURYBPDWGJKISB-OCOZRVBESA-N
InChI Identifier
InChI=1S/C31H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-26-30(32)28-31(33)27-29/h24-28,32-33H,2-23H2,1H3/b25-24+
SMILES
CCCCCCCCCCCCCCCCCCCCCCC\C=C\C1=CC(O)=CC(O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.74e-05 g/l
LogS (ALOGPS)
-7.22
LogP (ALOGPS)
10.53
Hydrogen Acceptors
2
Hydrogen Donors
2
Rotatable Bond Count
23
Polar Surface Area
40.46
Refractivity
146.6016
Polarizability
63.055841815017644
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.677636669635305
pKa (strongest acidic)
9.17055910585695
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", "Hydrocarbon derivatives", "Organooxygen compounds", "Styrenes"]
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", "Styrene"]

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
RyeCereals and cereal products 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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