precursor metabolite

Showing entry for 5-(2-Hydroxynonadecenyl)-resorcinol

Identification

PhytoHub ID
PHUB002924
Name
5-(2-Hydroxynonadecenyl)-resorcinol
Systematic Name
Not Available
Synonyms
  • Alkylresorcinol 19:1-OH
CAS Number
Not Available
Average Mass
390.608
Monoisotopic Mass
390.313395212
Chemical Formula
C25H42O3
IUPAC Name
5-[(2R,10E)-2-hydroxynonadec-10-en-1-yl]benzene-1,3-diol
InChI Key
ZSSGTTQFMOEYHR-JJNABOQBSA-N
InChI Identifier
InChI=1S/C25H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)18-22-19-24(27)21-25(28)20-22/h9-10,19-21,23,26-28H,2-8,11-18H2,1H3/b10-9+/t23-/m1/s1
SMILES
CCCCCCCC\C=C\CCCCCCC[C@@H](O)CC1=CC(O)=CC(O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
3
Hydrogen Donors
3
Rotatable Bond Count
17
Polar Surface Area
60.69
Refractivity
120.66509999999997
Polarizability
50.41737115525539
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.745818493423421
pKa (strongest acidic)
9.305318180406852
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

Taxonomy as Metabolite

Metabolite Family
(Poly)phenol metabolites
Metabolite Class
Alkylresorcinol metabolites
Metabolite Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

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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