Structure Database (LMSD)

Common Name
WE 26:1(12Z)/16:1(6Z)
Systematic Name
12Z-hexacosenyl 6Z-hexadecanoate
Synonyms
LM ID
LMFA07011208
Formula
C42H80O2
Exact Mass
Calculate m/z
616.615831
Sum Composition
WE 42:2
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)
XZOUCXPQRZHILF-HKMSEBCTSA-N
InChi (Click to copy)
InChI=1S/C42H80O2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-44-42(43)40-38-36-34-32-30-28-16-14-12-10-8-6-4-2/h22-23,30,32H,3-21,24-29,31,33-41H2,1-2H3/b23-22-,32-30-
SMILES (Click to copy)
O=C(CCCC/C=C\CCCCCCCCC)OCCCCCCCCCCC/C=C\CCCCCCCCCCCCC

Calculated Physicochemical Properties

Heavy Atoms 44
Rings
Aromatic Rings
Rotatable Bonds 38
Van der Waals Molecular Volume 744.82
Topological Polar Surface Area 26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 15.23
Molar Refractivity 198.05

Admin

Created at
7th Jan 2025
Updated at
7th Jan 2025