PhytoHub: Showing entry for Persenone A

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

External Links

No external links

Taxonomy as Food Phytochemical

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

Spectra from Phytohub

	Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Food Sources

	Name	Group
	Avocado	Vegetables, Fruit vegetables	Publications	Show

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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Showing entry for Persenone A