precursor

Showing entry for 5-Nonadecenylresorcinol

Identification

PhytoHub ID
PHUB000555
Name
5-Nonadecenylresorcinol
Systematic Name
Not Available
Synonyms
  • 5-nonadec-1-enylbenzene-1,3-diol
CAS Number
Not Available
Average Mass
374.609
Monoisotopic Mass
374.318480592
Chemical Formula
C25H42O2
IUPAC Name
5-[(1E)-nonadec-1-en-1-yl]benzene-1,3-diol
InChI Key
DELSXHKTDYFIOG-VHEBQXMUSA-N
InChI Identifier
InChI=1S/C25H42O2/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/h18-22,26-27H,2-17H2,1H3/b19-18+
SMILES
CCCCCCCCCCCCCCCCC\C=C\C1=CC(O)=CC(O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
9.78e-05 g/l
LogS (ALOGPS)
-6.58
LogP (ALOGPS)
9.42
Hydrogen Acceptors
2
Hydrogen Donors
2
Rotatable Bond Count
17
Polar Surface Area
40.46
Refractivity
118.9956
Polarizability
50.15886493417254
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.677636669635305
pKa (strongest acidic)
9.17055910585695
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", "Hydrocarbon derivatives", "Organooxygen compounds", "Styrenes"]
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", "Styrene"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0119000000-cdb80ff0ac7cb1de15f22019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004j-2593000000-07be5e809bf01ece0a752019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-5692000000-9d2001072e431896048e2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0009000000-3785578faa4a926037012019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0009000000-a033cfaf0925e21221ef2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kdm-1229000000-c7d8d3defa0df07ade9a2019-02-23View Spectrum

Food Sources

NameGroup
RyeCereals and cereal products PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
5-Nonadecenylresorcinol 5-(2-Carboxynonadecyl)-resorcinolhumanurineNot AvailableNot AvailableNot AvailableNot Available Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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