Structure Database (LMSD)

Common Name
Tyrosyl Oleate
Systematic Name
2-(4-hydroxyphenyl)ethyl-octadec-9Z-enoate
Synonyms
  • Oleic acid 2-(4-hydroxyphenyl)ethyl ester
LM ID
LMFA07011178
Formula
C26H42O3
Exact Mass
Calculate m/z
402.313395
Sum Composition
WE 26:5;O
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Olea europaea (#4146)
Magnoliopsida (#3398)
Identification of Tyrosyl Oleate as a Novel Olive Oil Lipophenol with Proliferative and Antioxidant Properties in Human Keratinocytes.,
Antioxidants (Basel), 2021
Pubmed ID: 34209968

String Representations

InChiKey (Click to copy)
NEDFFPHPQFWCRE-KTKRTIGZSA-N
InChi (Click to copy)
InChI=1S/C26H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(28)29-23-22-24-18-20-25(27)21-19-24/h9-10,18-21,27H,2-8,11-17,22-23H2,1H3/b10-9-
SMILES (Click to copy)
O(CCC1=CC=C(O)C=C1)C(=O)CCCCCCC/C=C\CCCCCCCC

Other Databases

PubChem CID
25177375

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 1
Aromatic Rings 1
Rotatable Bonds 19
Van der Waals Molecular Volume 448.27
Topological Polar Surface Area 46.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 7.80
Molar Refractivity 122.71

Admin

Created at
7th Aug 2021
Updated at
7th Aug 2021