precursor

Showing entry for 5-n-(2'-oxo-14'-(Z)-heneicosenyl)resorcinol

Identification

PhytoHub ID
PHUB002933
Name
5-n-(2'-oxo-14'-(Z)-heneicosenyl)resorcinol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
416.646
Monoisotopic Mass
416.329045277
Chemical Formula
C27H44O3
IUPAC Name
(14E)-1-(3,5-dihydroxyphenyl)henicos-14-en-2-one
InChI Key
NWXMHBXCXFNPAS-BQYQJAHWSA-N
InChI Identifier
InChI=1S/C27H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)20-24-21-26(29)23-27(30)22-24/h7-8,21-23,29-30H,2-6,9-20H2,1H3/b8-7+
SMILES
CCCCCC\C=C\CCCCCCCCCCCC(=O)CC1=CC(O)=CC(O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
19
Polar Surface Area
57.53
Refractivity
128.83899999999997
Polarizability
53.706699527775925
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.672133332997596
pKa (strongest acidic)
9.171236330865773
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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