precursor

Showing entry for Persenone A

Identification

PhytoHub ID
PHUB002582
Name
Persenone A
Systematic Name
Not Available
Synonyms
  • (5E,12Z,15Z)-2-Hydroxy-4-oxo-5,12,15-henicosatrien-1-yl acetate
  • 1,2-Dihydroxy-5,12,15-heneicosatrien-4-one; (2ξ,5E,12Z,15Z)-form, 1-Ac
  • 5,6-Didehydropersin
CAS Number
215117-03-6
Average Mass
378.553
Monoisotopic Mass
378.277009704
Chemical Formula
C23H38O4
IUPAC Name
(5E,12Z,15Z)-2-hydroxy-4-oxohenicosa-5,12,15-trien-1-yl acetate
InChI Key
YLWJMUPPJKELEC-GQQAEKEGSA-N
InChI Identifier
InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)19-23(26)20-27-21(2)24/h7-8,10-11,17-18,23,26H,3-6,9,12-16,19-20H2,1-2H3/b8-7-,11-10-,18-17+
SMILES
 CCCCC\C=C/C\C=C/CCCCC\C=C\C(=O)CC(O)COC(C)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.88e-04 g/l
LogS (ALOGPS)
-6.12
LogP (ALOGPS)
6.04
Hydrogen Acceptors
3
Hydrogen Donors
1
Rotatable Bond Count
18
Polar Surface Area
63.6
Refractivity
114.67879999999997
Polarizability
45.452074447255455
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.124722545134475
pKa (strongest acidic)
14.254857491616347
Number of Rings
0
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Miscellaneous phytochemicals
Class
Fatty acids and lipids
Sub-class
Not Available

Spectra from Phytohub

Food Sources

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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