Structure Database (LMSD)

Common Name
WE 20:1(13Z)/14:0
Systematic Name
13Z-Eicosenyl tetradecanoate
Synonyms
LM ID
LMFA07011337
Formula
C34H66O2
Exact Mass
Calculate m/z
506.506281
Sum Composition
WE 34:1
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)
QAQPVHRGBWCDIL-SQFISAMPSA-N
InChi (Click to copy)
InChI=1S/C34H66O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-36-34(35)32-30-28-26-24-22-14-12-10-8-6-4-2/h13,15H,3-12,14,16-33H2,1-2H3/b15-13-
SMILES (Click to copy)
O=C(CCCCCCCCCCCCC)OCCCCCCCCCCCC/C=C\CCCCCC

Calculated Physicochemical Properties

Heavy Atoms 36
Rings
Aromatic Rings
Rotatable Bonds 31
Van der Waals Molecular Volume 609.06
Topological Polar Surface Area 26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 12.33
Molar Refractivity 161.21

Admin

Created at
13th Jan 2025
Updated at
13th Jan 2025