precursor

Showing entry for 5-Heptacosylresorcinol

Identification

PhytoHub ID
PHUB002953
Name
5-Heptacosylresorcinol
Systematic Name
5-heptacosylbenzene-1,3-diol
Synonyms
Not Available
CAS Number
Not Available
Average Mass
488.8
Monoisotopic Mass
488.45933115
Chemical Formula
C33H60O2
IUPAC Name
5-heptacosylbenzene-1,3-diol
InChI Key
LNHZINSBVLHRFL-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C33H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-28-32(34)30-33(35)29-31/h28-30,34-35H,2-27H2,1H3
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCC1=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
26
Polar Surface Area
40.46
Refractivity
154.687
Polarizability
68.01710756720445
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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