precursor

Showing entry for 5-Heptadecylresorcinol

Identification

PhytoHub ID
PHUB000554
Name
5-Heptadecylresorcinol
Systematic Name
5-heptadecylbenzene-1,3-diol
Synonyms
  • 5-heptadecylbenzene-1,3-diol
  • 5-N-Heptadecylresorcinol
  • Alkylresorcinol C17:0
CAS Number
41442-57-3
Average Mass
348.571
Monoisotopic Mass
348.302830528
Chemical Formula
C23H40O2
IUPAC Name
5-heptadecylbenzene-1,3-diol
InChI Key
BBGNINPPDHJETF-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C23H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h18-20,24-25H,2-17H2,1H3
SMILES
CCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.77e-04 g/l
LogS (ALOGPS)
-6.29
LogP (ALOGPS)
8.79
Hydrogen Acceptors
2
Hydrogen Donors
2
Rotatable Bond Count
16
Polar Surface Area
40.46
Refractivity
108.67699999999999
Polarizability
46.59573450006682
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, Positivesplash10-00du-5941000000-d13e6df10977cf8904392017-07-27View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00b9-9532300000-bf19d242220c6a1c2a042017-10-06View 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, Positivesplash10-0002-0119000000-b6398e0c57ef84e311752016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002b-4894000000-d37e771201705766d43e2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-8591000000-f747f4616c1ca2eba49e2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0009000000-2cf6b2642f5e5530239a2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0009000000-89a27fd58f54720b53af2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ae9-2869000000-330ae90be36002cdc7ea2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0009000000-9951fbdc6c5a0edd22592021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0009000000-2aa1f1f009d054844e782021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dr-4943000000-9e92bec88cf67476a4ab2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-1019000000-45d744025c9ae439309c2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-7559000000-7f6bb7b747b6edea51c22021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9200000000-19b8f9e8b1b6e3fd1fa72021-09-24View Spectrum

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
5-Heptadecylresorcinol 5-Heptadecylresorcinolhumanplasmaunchanged5h-8h200-500 nmol/LNot AvailableC23H40O2348.302830528 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
5-Heptadecylresorcinol 5-HeptadecylresorcinolBmiNo effect Publications
5-Heptadecylresorcinol 5-HeptadecylresorcinolSexDiscordant Publications
Back