Structure Database (LMSD)

Common Name
WE 21:1(12Z)/14:1(6Z)
Systematic Name
12Z-Heneicosenyl 6Z-tetradecenoate
Synonyms
LM ID
LMFA07011422
Formula
C35H66O2
Exact Mass
Calculate m/z
518.506281
Sum Composition
WE 35:2
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)
FMPNSVHYUGYFPQ-XSOAJACLSA-N
InChi (Click to copy)
InChI=1S/C35H66O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-37-35(36)33-31-29-27-25-23-14-12-10-8-6-4-2/h16-17,23,25H,3-15,18-22,24,26-34H2,1-2H3/b17-16-,25-23-
SMILES (Click to copy)
O=C(CCCC/C=C\CCCCCCC)OCCCCCCCCCCC/C=C\CCCCCCCC

Calculated Physicochemical Properties

Heavy Atoms 37
Rings
Aromatic Rings
Rotatable Bonds 31
Van der Waals Molecular Volume 623.72
Topological Polar Surface Area 26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 12.50
Molar Refractivity 165.74

Admin

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