precursor

Showing entry for 5-Pentacosylresorcinol

Identification

PhytoHub ID
PHUB000560
Name
5-Pentacosylresorcinol
Systematic Name
5-pentacosylbenzene-1,3-diol
Synonyms
  • 1,3-dihydroxy-5-pentacosylbenzene
  • 5-Pentacosyl-1,3-benzenediol
  • Alkylresorcinol C25:0
CAS Number
70110-61-1
Average Mass
460.787
Monoisotopic Mass
460.428031043
Chemical Formula
C31H56O2
IUPAC Name
5-pentacosylbenzene-1,3-diol
InChI Key
GDJMJAKVVSGNLA-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C31H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-26-30(32)28-31(33)27-29/h26-28,32-33H,2-25H2,1H3
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.46e-05 g/l
LogS (ALOGPS)
-7.27
LogP (ALOGPS)
10.40
Hydrogen Acceptors
2
Hydrogen Donors
2
Rotatable Bond Count
24
Polar Surface Area
40.46
Refractivity
145.485
Polarizability
63.746840987688415
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 Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dr-3960000000-607d4efd2520776db8472017-09-01View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00rl-9681030000-daa0c808d3494cc842d92017-10-06View 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, Positivesplash10-03di-0011900000-63b50d970d83767c376f2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03du-1496200000-2fdea89e62299d8401ab2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052o-6589100000-a6041825d7381feb79cb2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000900000-256f4c517f5697fb219a2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0000900000-6b9df6cb96d4f28afba92016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-069c-0535900000-1eff51a40bfbce4167bd2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-1002900000-28313fa4ee449cf0971a2021-09-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dm-7309800000-3872f85fb3eef27eaa282021-09-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9201000000-aaf488e572bea5ef6f6e2021-09-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000900000-2b7478ca1a74971f1e892021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0000900000-01b2551b27d8022f9e412021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00du-3901400000-c3f5393b87a3492eb5092021-09-25View Spectrum

Food Sources

NameGroup
BarleyCereals and cereal products PublicationsShow
RyeCereals and cereal products PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
5-Pentacosylresorcinol 5-Pentacosylresorcinolhumanplasmaunchanged5h-8h200-500 nmol/LNot AvailableC31H56O2460.428031043 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
5-Pentacosylresorcinol 5-PentacosylresorcinolBmiNo effect Publications
5-Pentacosylresorcinol 5-PentacosylresorcinolSexDiscordant Publications
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