Structure Database (LMSD)

Common Name
WE 14:0/18:2(8Z,11Z)
Systematic Name
Tetradecanyl 8Z,11Z-octadecadienoate
Synonyms
LM ID
LMFA07011326
Formula
C32H60O2
Exact Mass
Calculate m/z
476.459331
Sum Composition
WE 32:2
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
Homo sapiens (#9606)
Mammalia (#40674)
Shotgun Lipidomic Profiling of Sebum Lipids via Photocatalyzed Paternò-Büchi Reaction and Ion Mobility-Mass Spectrometry.,
Anal Chem, 2024
Pubmed ID: 38556723

String Representations

InChiKey (Click to copy)
XHEBXOXYAVXGPX-WITMPDRSSA-N
InChi (Click to copy)
InChI=1S/C32H60O2/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32(33)34-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19H,3-12,14,16-17,20-31H2,1-2H3/b15-13-,19-18-
SMILES (Click to copy)
O=C(CCCCCC/C=C\C/C=C\CCCCCC)OCCCCCCCCCCCCCC

Calculated Physicochemical Properties

Heavy Atoms 34
Rings
Aromatic Rings
Rotatable Bonds 28
Van der Waals Molecular Volume 571.82
Topological Polar Surface Area 26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 11.33
Molar Refractivity 151.88

Admin

Created at
10th Jan 2025
Updated at
10th Jan 2025