precursor

Showing entry for 5-(4-Hydroxy,14Z,17Z-tricosadienyl)-resorcinol

Identification

PhytoHub ID
PHUB002938
Name
5-(4-Hydroxy,14Z,17Z-tricosadienyl)-resorcinol
Systematic Name
5-(4-Hydroxy,14Z,17Z-tricosadienyl)-benzene-1,3-diol
Synonyms
Not Available
CAS Number
Not Available
Average Mass
444.7
Monoisotopic Mass
444.360345406
Chemical Formula
C29H48O3
IUPAC Name
5-[(4R,14E,17E)-4-hydroxytricosa-14,17-dien-1-yl]benzene-1,3-diol
InChI Key
BDITWLFWHFPXEG-PLVDUWFESA-N
InChI Identifier
InChI=1S/C29H48O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(30)22-19-20-26-23-28(31)25-29(32)24-26/h6-7,9-10,23-25,27,30-32H,2-5,8,11-22H2,1H3/b7-6+,10-9+/t27-/m1/s1
SMILES
CCCCC\C=C\C\C=C\CCCCCCCCC[C@@H](O)CCCC1=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
3
Rotatable Bond Count
20
Polar Surface Area
60.69
Refractivity
140.1857
Polarizability
56.73224136215133
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.6843631127252827
pKa (strongest acidic)
9.358857354433443
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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