precursor

Showing entry for 5-(Nona-10Z,13Z-decadienyl)-resorcinol

Identification

PhytoHub ID
PHUB002925
Name
5-(Nona-10Z,13Z-decadienyl)-resorcinol
Systematic Name
5-(Nona-10Z,13Z-decadienyl)-benzene-1,3-diol
Synonyms
Not Available
CAS Number
Not Available
Average Mass
402.575
Monoisotopic Mass
402.277009704
Chemical Formula
C25H38O4
IUPAC Name
(6E,9E)-19-(3,5-dihydroxyphenyl)nonadeca-6,9-dienoic acid
InChI Key
JVJBOFUMOUVLPJ-ZJWDPYATSA-N
InChI Identifier
InChI=1S/C25H38O4/c26-23-19-22(20-24(27)21-23)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-25(28)29/h2,4,8,10,19-21,26-27H,1,3,5-7,9,11-18H2,(H,28,29)/b4-2+,10-8+
SMILES
OC(=O)CCCC\C=C\C\C=C\CCCCCCCCCC1=CC(O)=CC(O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
4
Hydrogen Donors
3
Rotatable Bond Count
17
Polar Surface Area
77.76
Refractivity
121.77759999999998
Polarizability
48.538691580266985
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-5.6650579160485925
pKa (strongest acidic)
4.9224768691258
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

Back