metabolite

Showing entry for 5-hexadecyl-1,3-Benzenediol

Identification

PhytoHub ID
PHUB002400
Name
5-hexadecyl-1,3-Benzenediol
Systematic Name
5-hexadecylbenzene-1,3-diol
Synonyms
  • 1,3-Benzenediol, 5-hexadecyl-
  • 5-Hexadecylresorcinol
CAS Number
84765-48-0
Average Mass
334.544
Monoisotopic Mass
334.287180464
Chemical Formula
C22H38O2
IUPAC Name
5-hexadecylbenzene-1,3-diol
InChI Key
FYXJKENJKALVIL-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C22H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(23)19-22(24)18-20/h17-19,23-24H,2-16H2,1H3
SMILES
CCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.40e-04 g/l
LogS (ALOGPS)
-6.15
LogP (ALOGPS)
8.50
Hydrogen Acceptors
2
Hydrogen Donors
2
Rotatable Bond Count
15
Polar Surface Area
40.46
Refractivity
104.076
Polarizability
44.43729037844788
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 Metabolite

Family
Miscellaneous phytochemical metabolites
Class
Miscellaneous phytochemical metabolites
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

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

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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