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

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

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
5-Nonadecylresorcinol α-resorcylic acidhumanurinehost metabolismC7H6O4154.026608673
5-Nonadecylresorcinol 3-(3,5-Dihydroxyphenyl)propanoic acidhuman mouseplasma (major), urinehost metabolismC9H10O4182.057908802 Publications
5-Nonadecylresorcinol 5-n-nonadecylresorcinol glucuronidehumanplasmahost metabolismC31H52O8552.366218634 Publications
5-Nonadecylresorcinol 5-nonadecylresorcinol sulfatehumanplasmahost metabolism Publications
Back