Identification

PhytoHub ID
PHUB000556
Name
5-Nonadecylresorcinol
Systematic Name
Not Available
Synonyms
  • 5-nonadecylbenzene-1,3-diol
CAS Number
35176-46-6
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 Precursor

Family
Miscellaneous phytochemical metabolites
Class
Alkylresorcinol metabolites
Sub-class
Not Available

Spectra

No spectra information available

Food Sources

NameGroup
Common wheatCereals and cereal products PublicationsShow
RyeCereals and cereal products PublicationsShow

Food Sources of its Precursor(s)

No food source information available of its precursor(s)

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
5-Nonadecylresorcinol α-resorcylic acidhumanurinehost metabolismNot AvailableNot AvailableNot AvailableC7H6O4154.026608673
5-Nonadecylresorcinol 3-(3,5-Dihydroxyphenyl)propanoic acidhuman mouseplasma (major), urinehost metabolismNot AvailableNot AvailableNot AvailableC9H10O4182.057908802 Publications
5-Nonadecylresorcinol 5-n-nonadecylresorcinol glucuronidehumanplasmahost metabolismNot AvailableNot AvailableNot AvailableC31H52O8552.366218634 Publications
5-Nonadecylresorcinol 5-nonadecylresorcinol sulfatehumanplasmahost metabolismNot AvailableNot AvailableNot Available Publications

Inter-Individual Variations Metabolism

No inter-individual variations available

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