Structure Database (LMSD)

Common Name
WE 16:1(9Z)/18:1(11Z)
Systematic Name
9Z-Hexadecenyl 11Z-octadecenoate
Synonyms
LM ID
LMFA07011349
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)
QPMLTYXXSGNDHS-VMNXYWKNSA-N
InChi (Click to copy)
InChI=1S/C34H64O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34(35)36-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13-16H,3-12,17-33H2,1-2H3/b15-13-,16-14-
SMILES (Click to copy)
O=C(CCCCCCCCC/C=C\CCCCCC)OCCCCCCCC/C=C\CCCCCC

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 0
Aromatic Rings 0
Rotatable Bonds 30
Van der Waals Molecular Volume 606.42
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 12.11
Molar Refractivity 161.12

Admin

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