Structure Database (LMSD)

Common Name
WE 19:1(8Z)/16:0
Systematic Name
8Z-Nonadecenyl hexadecanoate
Synonyms
LM ID
LMFA07011412
Formula
Exact Mass
Calculate m/z
520.521931
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)
AZKJAZGQRITEGW-VXPUYCOJSA-N
InChi (Click to copy)
InChI=1S/C35H68O2/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-37-35(36)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h19-20H,3-18,21-34H2,1-2H3/b20-19-
SMILES (Click to copy)
O=C(CCCCCCCCCCCCCCC)OCCCCCCC/C=C\CCCCCCCCCC

Calculated Physicochemical Properties

Heavy Atoms 37
Rings
Aromatic Rings
Rotatable Bonds 32
Van der Waals Molecular Volume 626.36
Topological Polar Surface Area 26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 12.72
Molar Refractivity 165.83

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