precursor

Showing entry for Oleocanthal

Identification

PhytoHub ID
PHUB001376
Name
Oleocanthal
Systematic Name
Not Available
Synonyms
  • (−)-oleocanthal
  • 2-(4-Hydroxyphenyl)ethyl 4-formyl-3-formylmethyl-4-hexenoate
  • 4-Formyl-3-(formylmethyl)-4-hexenoic acid; (4-Hydroxyphenyl)ethyl ester
CAS Number
289030-99-5
Average Mass
304.342
Monoisotopic Mass
304.131073744
Chemical Formula
C17H20O5
IUPAC Name
2-(4-hydroxyphenyl)ethyl (3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate
InChI Key
VPOVFCBNUOUZGG-VAKDEWRISA-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-/t15-/m0/s1
SMILES
CC=C(C=O)[C@@H](CC=O)CC(=O)OCCC1=CC=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
4
Hydrogen Donors
1
Rotatable Bond Count
10
Polar Surface Area
80.67
Refractivity
83.27119999999998
Polarizability
31.70367457066689
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
Miscellaneous phytochemicals
Class
Miscellaneous phytochemicals
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
Extra Virgin Olive oilFats and oils PublicationsShow
Olive oilFats and oilsShow

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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