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-[(16E)-pentacos-16-en-1-yl]benzene-1,3-diol
InChI Key
GWQLLVCGSRKDFU-MDZDMXLPSA-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/h9-10,26-28,32-33H,2-8,11-25H2,1H3/b10-9+
SMILES
CCCCCCCC\C=C\CCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
2
Hydrogen Donors
2
Rotatable Bond Count
23
Polar Surface Area
40.46
Refractivity
146.6016
Polarizability
62.690977088039034
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

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

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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