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

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
Common wheatCereals and cereal products PublicationsShow
RyeCereals and cereal products PublicationsShow

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 data on inter-individual variations available

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