Structure Database (LMSD)

Common Name
WE 18:1(8Z)/16:1(9Z)
Systematic Name
8Z-Octadecenyl 9Z-hexadecenoate
Synonyms
LM ID
LMFA07011354
Formula
C34H64O2
Exact Mass
Calculate m/z
504.490631
Sum Composition
WE 34:2
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)
PRBUQSNGLJVPEG-JHHNDBJRSA-N
InChi (Click to copy)
InChI=1S/C34H64O2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-36-34(35)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h14,16,18-19H,3-13,15,17,20-33H2,1-2H3/b16-14-,19-18-
SMILES (Click to copy)
O=C(CCCCCCC/C=C\CCCCCC)OCCCCCCC/C=C\CCCCCCCCC

Calculated Physicochemical Properties

Heavy Atoms 36
Rings
Aromatic Rings
Rotatable Bonds 30
Van der Waals Molecular Volume 606.42
Topological Polar Surface Area 26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 12.11
Molar Refractivity 161.12

Admin

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