Structure Database (LMSD)

Common Name
WE 22:1(12Z)/14:1(6Z)
Systematic Name
12Z-Docosenyl 6Z-tetradecenoate
Synonyms
LM ID
LMFA07011514
Formula
Exact Mass
Calculate m/z
532.521931
Sum Composition
Status
Curated

Classification

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)
DJBWUQQCPIWHKG-KHANVWSSSA-N
InChi (Click to copy)
InChI=1S/C36H68O2/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/h17-18,24,26H,3-16,19-23,25,27-35H2,1-2H3/b18-17-,26-24-
SMILES (Click to copy)
O=C(CCCC/C=C\CCCCCCC)OCCCCCCCCCCC/C=C\CCCCCCCCC

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

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