Identification

PhytoHub ID
PHUB001379
Name
Alkenylresorcinol C19:0
Systematic Name
Not Available
Synonyms
  • Alkenylresorcinol
CAS Number
Not Available
Average Mass
376.625
Monoisotopic Mass
376.334130657
Chemical Formula
C25H44O2
IUPAC Name
5-nonadecylbenzene-1,3-diol
InChI Key
PUNOCEUUYUXUGR-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C25H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-24(26)22-25(27)21-23/h20-22,26-27H,2-19H2,1H3
SMILES
CCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1
Structure

Calculated Properties

Solubility (ALOGPS)
8.49e-05 g/l
LogS (ALOGPS)
-6.65
LogP (ALOGPS)
9.33
Hydrogen Acceptors
2
Hydrogen Donors
2
Rotatable Bond Count
18
Polar Surface Area
40.46
Refractivity
117.87899999999999
Polarizability
50.86717031078419
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
BarleyCereals and cereal products PublicationsShow
Common wheatCereals and cereal products PublicationsShow
RyeCereals and cereal products PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Alkenylresorcinol C19:0 5-(3,5-dihydroxyphenyl)pentanoic acidhumanurinehost metabolismNot AvailableNot AvailableNot AvailableC12H16O4224.104858995 Publications
Alkenylresorcinol C19:0 3-(3,5-Dihydroxyphenyl)propionic acid glucuronidehumanurinehost metabolismNot AvailableNot AvailableNot AvailableC15H18O10358.08999678 Publications
Alkenylresorcinol C19:0 3,5-Dihydroxyphenylpropanoic acid sulfatehumanurinehost metabolismNot AvailableNot AvailableNot AvailableC9H10O7S262.014723836 Publications
Alkenylresorcinol C19:0 2-(3,5-Dihydroxybenzamido)acetic acidhumanurinehost metabolismNot AvailableNot AvailableNot AvailableC9H9NO5211.048072394 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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