PhytoHub: Showing entry for Persenone B

Persenone B

Identification

PhytoHub ID

PHUB002583

Name

Persenone B

Systematic Name

Not Available

Synonyms

1,2-Dihydroxy-5-heneicosen-4-one; (2ξ,5E)-form, 1-Ac
2-Hydroxy-4-oxononadeca-5-en-1-yl-acetate

CAS Number

215117-09-2

Average Mass

354.531

Monoisotopic Mass

354.277009704

Chemical Formula

C₂₁H₃₈O₄

IUPAC Name

(5E)-2-hydroxy-4-oxononadec-5-en-1-yl acetate

InChI Key

DSLYZXQQSWFUHY-FOCLMDBBSA-N

InChI Identifier

 InChI=1S/C21H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)17-21(24)18-25-19(2)22/h15-16,21,24H,3-14,17-18H2,1-2H3/b16-15+

SMILES

CCCCCCCCCCCCC\C=C\C(=O)CC(O)COC(C)=O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 5.78e-04 g/l
LogS (ALOGPS): -5.79
LogP (ALOGPS): 6.14
Hydrogen Acceptors: 3
Hydrogen Donors: 1
Rotatable Bond Count: 18
Polar Surface Area: 63.6
Refractivity: 103.24359999999997
Polarizability: 44.21270751741004
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -3.124722545134475
pKa (strongest acidic): 14.25485749161544
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

Taxonomy as Metabolite

Metabolite Family: Not Available
Metabolite Class: Not Available
Metabolite 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

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

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 B