Structure Database (LMSD)

Common Name
WE 22:2(12Z,15Z)/14:1(6Z)
Systematic Name
12Z,15Z-docosadienyl 6Z-tetradecenoate
Synonyms
LM ID
LMFA07011502
Formula
C36H66O2
Exact Mass
Calculate m/z
530.506281
Sum Composition
WE 36:3
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)
KERGAMXYADEJSN-CSJOWCBCSA-N
InChi (Click to copy)
InChI=1S/C36H66O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-14-12-10-8-6-4-2/h13,15,17-18,24,26H,3-12,14,16,19-23,25,27-35H2,1-2H3/b15-13-,18-17-,26-24-
SMILES (Click to copy)
O=C(CCCC/C=C\CCCCCCC)OCCCCCCCCCCC/C=C\C/C=C\CCCCCC

Calculated Physicochemical Properties

Heavy Atoms 38
Rings
Aromatic Rings
Rotatable Bonds 31
Van der Waals Molecular Volume 638.38
Topological Polar Surface Area 26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 12.67
Molar Refractivity 170.26

Admin

Created at
15th Jan 2025
Updated at
15th Jan 2025