Structure Database (LMSD)

Systematic Name
2-oxo-2-phenylethyl-12S-hydroxyhexadecanoate
Synonyms
LM ID
LMFA07011643
Formula
C24H38O4
Exact Mass
Calculate m/z
390.277011
Sum Composition
WE 24:5;O2
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
Convolvulus tricolor (#4124)
Magnoliopsida (#3398)
Controlins I-X, Resin Glycosides from the Seeds of <i>Convolvulus tricolor</i> and Their Biological Activities.,
J Nat Prod, 2025
Pubmed ID: 39880403

String Representations

InChiKey (Click to copy)
SFHUNJIRUJMYLR-QFIPXVFZSA-N
InChi (Click to copy)
InChI=1S/C24H38O4/c1-2-3-17-22(25)18-13-8-6-4-5-7-9-14-19-24(27)28-20-23(26)21-15-11-10-12-16-21/h10-12,15-16,22,25H,2-9,13-14,17-20H2,1H3/t22-/m0/s1
SMILES (Click to copy)
C(CCCCCCCCCC[C@@H](O)CCCC)(=O)OCC(=O)C1=CC=CC=C1

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 1
Aromatic Rings 1
Rotatable Bonds 18
Van der Waals Molecular Volume 422.46
Topological Polar Surface Area 63.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 6.44
Molar Refractivity 114.44

Admin

Created at
4th Feb 2025
Updated at
4th Feb 2025