Structure Database (LMSD)

Common Name
WE 18:0/18:2(6Z,9Z)
Systematic Name
Octadecanyl 6Z,9Z-octadecenoate
Synonyms
LM ID
LMFA07011551
Formula
C36H68O2
Exact Mass
Calculate m/z
532.521931
Sum Composition
WE 36:2
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)
XNTIKUZDJRDXJO-UJTOJERFSA-N
InChi (Click to copy)
InChI=1S/C36H68O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,24,26H,3-17,19,21-23,25,27-35H2,1-2H3/b20-18-,26-24-
SMILES (Click to copy)
O=C(CCCC/C=C\C/C=C\CCCCCCCC)OCCCCCCCCCCCCCCCCCC

Calculated Physicochemical Properties

Heavy Atoms 38
Rings
Aromatic Rings
Rotatable Bonds 32
Van der Waals Molecular Volume 641.02
Topological Polar Surface Area 26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 12.89
Molar Refractivity 170.35

Admin

Created at
16th Jan 2025
Updated at
16th Jan 2025