Structure Database (LMSD)

Common Name
WE 16:1(9Z)/20:1(11Z)
Systematic Name
9Z-Hexadecenyl 11Z-eicosenoate
Synonyms
LM ID
LMFA07011539
Formula
C36H68O2
Exact Mass
Calculate m/z
532.521931
Sum Composition
WE 36:2
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)
AISKQPVCMKRIOA-KXYOHKLBSA-N
InChi (Click to copy)
InChI=1S/C36H68O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36(37)38-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h14,16-17,19H,3-13,15,18,20-35H2,1-2H3/b16-14-,19-17-
SMILES (Click to copy)
O=C(CCCCCCCCC/C=C\CCCCCCCC)OCCCCCCCC/C=C\CCCCCC

Calculated Physicochemical Properties

Heavy Atoms 38
Rings
Aromatic Rings
Rotatable Bonds 32
Van der Waals Molecular Volume 641.02
Topological Polar Surface Area 26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 12.89
Molar Refractivity 170.35

Admin

Created at
16th Jan 2025
Updated at
16th Jan 2025