precursor

Showing entry for 5-Nonadecylresorcinol

Identification

PhytoHub ID
PHUB000556
Name
5-Nonadecylresorcinol
Systematic Name
5-Nonadecylbenzene-1,3-diol
Synonyms
  • 1,3-dihydroxy-5-nonadecylbenzene
  • 5-N-nonadecylresrocinol
  • 5-nonadecyl-1,3-benzenediol
  • 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
Similar Structures

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 Phytohub

Spectrum TypeInstrument TypeTechnologyIon ModeCollision EnergyView
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0PositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: CCCCCCCCCCCCCCCCCCCC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1)PositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0EiNot AvailableView Spectrum
LC-MS/MSNot Availableinstrument=Maxis II HD Q-TOF BrukerpositiveVView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Positive10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Positive20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Positive40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Negative10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Negative20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Negative40VView Spectrum

Food Sources

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

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
5-Nonadecylresorcinol α-resorcylic acidhumanurinehost metabolismNot AvailableNot AvailableNot AvailableC7H6O4154.026608673
5-Nonadecylresorcinol 5-Nonadecylresorcinolhumanplasmaunchanged8h-12h20-50 nmol/LNot AvailableC25H44O2376.334130657 Publications
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
5-Nonadecylresorcinol 5-(Nonadecenyl)-resorcinol glucuronidehumanplasmahost metabolismNot AvailableNot AvailableNot Available Publications
5-Nonadecylresorcinol 5-(Nonadecenyl)-resorcinol sulfatehumanplasmahost metabolismNot AvailableNot AvailableNot Available Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
5-Nonadecylresorcinol 5-NonadecylresorcinolBmiNo effect Publications
5-Nonadecylresorcinol 5-NonadecylresorcinolSexDiscordant Publications
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