Identification

PhytoHub ID
PHUB001376
Name
Oleocanthal
Synonyms
Not Available
CAS Number
Not Available
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-HNNXBMFYSA-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/t15-/m0/s1
SMILES
[H]C(C)=C(C=O)[C@@H](CC=O)CC(=O)OCCC1=CC=C(O)C=C1
Structure

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
83.2712
Polarizability
31.684462297942748
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.4058193553500145
pKa (strongest acidic)
9.503740717670135
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Taxonomy

Family
Miscellaneous phytochemicals
Class
Not Available
Sub-class
Not Available

Spectra

No spectra information available

Food Sources

NameGroup
Olive oilFats and oilsShow

Metabolism

No metabolism information available

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