precursor

Showing entry for p-HPEA-EA

Identification

PhytoHub ID
PHUB001702
Name
p-HPEA-EA
Systematic Name
Not Available
Synonyms
  • Ligstroside-aglycone mono-aldehyde
  • p-HPEA-Elenolic acid mono-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

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Miscellaneous polyphenols
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
Olive oilFats and oils PublicationsShow

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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