Structure Database (LMSD)

Common Name
WE 18:0/17:1(9Z)
Systematic Name
Octadecanyl 9Z-heptadecenoate
Synonyms
LM ID
LMFA07011397
Formula
C35H68O2
Exact Mass
Calculate m/z
520.521931
Sum Composition
WE 35:1
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)
BXRPFFBXMUMHCD-VLGSPTGOSA-N
InChi (Click to copy)
InChI=1S/C35H68O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-37-35(36)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h16,18H,3-15,17,19-34H2,1-2H3/b18-16-
SMILES (Click to copy)
O=C(CCCCCCC/C=C\CCCCCCC)OCCCCCCCCCCCCCCCCCC

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

Admin

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