precursor

Showing entry for 5-Pentadecylresorcinol

Identification

PhytoHub ID
PHUB000561
Name
5-Pentadecylresorcinol
Systematic Name
5-pentadecylbenzene-1,3-diol
Synonyms
  • 5-N-Pentadecylresorcinol
  • 5-Pentadecyl-1,3-benzenediol
  • Adipostatin A
  • Cardol
CAS Number
3158-56-3
Average Mass
320.517
Monoisotopic Mass
320.271530399
Chemical Formula
C21H36O2
IUPAC Name
5-pentadecylbenzene-1,3-diol
InChI Key
KVVSCMOUFCNCGX-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h16-18,22-23H,2-15H2,1H3
SMILES
CCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.83e-04 g/l
LogS (ALOGPS)
-5.92
LogP (ALOGPS)
8.18
Hydrogen Acceptors
2
Hydrogen Donors
2
Rotatable Bond Count
14
Polar Surface Area
40.46
Refractivity
99.475
Polarizability
42.26219880643572
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
["5-alkylresorcinol"]
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

Record IDSourceDescriptionView
JP003374MassBankEI-B Spectrum - -, [M]+*View Spectra

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00du-7940000000-7322618d679b7a0eb2362017-07-27View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-006t-9522300000-16bb864d729a6e4d99ad2017-10-06View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0119000000-3ba8c4123cd4a06af3f32015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-4943000000-fb76544b48dfc3e06a8c2015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9730000000-a5f8429fd68846a36dc32015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0009000000-ccd816e6527bd31a59692015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0019000000-adfc3560b213593fba3d2015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fbd-4593000000-07b7af1734da0163ac8b2015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0019000000-b9f26011eadbcc20b5ca2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-8629000000-43ef5c0fd418054e06ce2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9200000000-b73e8ae5877366131e432021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0009000000-a90d3a3bae4a1d75273f2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0009000000-94ae12de6747dfec1cb52021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dr-3931000000-891f12a7b658700943bd2021-09-24View Spectrum

Food Sources

NameGroup
RyeCereals and cereal products PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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