Structure Database (LMSD)

Common Name
WE 25:1(14Z)/14:1(6Z)
Systematic Name
14Z-Pentacosenyl 6Z-tetradecenoate
Synonyms
LM ID
LMFA07011382
Formula
C39H74O2
Exact Mass
Calculate m/z
574.568881
Sum Composition
WE 39:2
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)
PSDIRNALDPBGNM-BDQRPDAWSA-N
InChi (Click to copy)
InChI=1S/C39H74O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-41-39(40)37-35-33-31-29-27-14-12-10-8-6-4-2/h18-19,27,29H,3-17,20-26,28,30-38H2,1-2H3/b19-18-,29-27-
SMILES (Click to copy)
O=C(CCCC/C=C\CCCCCCC)OCCCCCCCCCCCCC/C=C\CCCCCCCCCC

Calculated Physicochemical Properties

Heavy Atoms 41
Rings
Aromatic Rings
Rotatable Bonds 35
Van der Waals Molecular Volume 692.92
Topological Polar Surface Area 26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 14.06
Molar Refractivity 184.20

Admin

Created at
14th Jan 2025
Updated at
14th Jan 2025