precursor

Showing entry for 5-Nonacosylresorcinol

Identification

PhytoHub ID
PHUB002954
Name
5-Nonacosylresorcinol
Systematic Name
5-nonacosylbenzene-1,3-diol
Synonyms
Not Available
CAS Number
Not Available
Average Mass
516.9
Monoisotopic Mass
516.49063128
Chemical Formula
C35H64O2
IUPAC Name
5-nonacosylbenzene-1,3-diol
InChI Key
OXFCQJVRLYHTFG-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C35H64O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-33-30-34(36)32-35(37)31-33/h30-32,36-37H,2-29H2,1H3
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
2
Hydrogen Donors
2
Rotatable Bond Count
28
Polar Surface Area
40.46
Refractivity
163.889
Polarizability
72.29939569770109
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

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

No food source information available

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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