PhytoHub: Showing entry for p-HPEA-EDA

p-HPEA-EDA

Identification

PhytoHub ID

PHUB001701

Name

p-HPEA-EDA

Systematic Name

Not Available

Synonyms

Ligstroside-aglycone di-aldehyde
p-HPEA-Elenolic acid Di-Aldehyde

CAS Number

Not Available

Average Mass

304.342

Monoisotopic Mass

304.131073744

Chemical Formula

C₁₇H₂₀O₅

IUPAC Name

2-(4-hydroxyphenyl)ethyl (4E)-4-formyl-3-(2-oxoethyl)hex-4-enoate

InChI Key

VPOVFCBNUOUZGG-VVHNFQOZSA-N

InChI Identifier

InChI=1S/C17H20O5/c1-2-14(12-19)15(7-9-18)11-17(21)22-10-8-13-3-5-16(20)6-4-13/h2-6,9,12,15,20H,7-8,10-11H2,1H3/b14-2-

SMILES

[H]\C(C)=C(/C=O)C(CC=O)CC(=O)OCCC1=CC=C(O)C=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.56e-02 g/l
LogS (ALOGPS): -4.29
LogP (ALOGPS): 2.95
Hydrogen Acceptors: 4
Hydrogen Donors: 1
Rotatable Bond Count: 10
Polar Surface Area: 80.67
Refractivity: 83.27119999999998
Polarizability: 31.959728879709196
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -4.4058193553500145
pKa (strongest acidic): 9.503740968057729
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

Phenol-Explorer: 686

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Miscellaneous polyphenols
Sub-class: Not Available

Spectra from Phytohub

	Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Food Sources

	Name	Group
	Olive oil	Fats and oils	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 p-HPEA-EDA