precursor

Showing entry for 5-(2-Oxo,12Z,15Z-heneicosenyl)-resorcinol

Identification

PhytoHub ID
PHUB002931
Name
5-(2-Oxo,12Z,15Z-heneicosenyl)-resorcinol
Systematic Name
5-(2-Oxo,12Z,15Z-heneicosenyl)-benzene-1,3-diol
Synonyms
Not Available
CAS Number
Not Available
Average Mass
414.63
Monoisotopic Mass
414.313395212
Chemical Formula
C27H42O3
IUPAC Name
(12E,15E)-1-(3,5-dihydroxyphenyl)henicosa-12,15-dien-2-one
InChI Key
YAFYNNTZISODIZ-AVQMFFATSA-N
InChI Identifier
InChI=1S/C27H42O3/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/h6-7,9-10,21-23,29-30H,2-5,8,11-20H2,1H3/b7-6+,10-9+
SMILES
CCCCC\C=C\C\C=C\CCCCCCCCCC(=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
18
Polar Surface Area
57.53
Refractivity
129.9556
Polarizability
51.5225485775269
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 Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView

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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