Structure Database (LMSD)

Common Name
WE 17:0/18:2(8Z,11Z)
Systematic Name
Heptadecanyl 8Z,11Z-octadecadienoate
Synonyms
LM ID
LMFA07011423
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)
MJQZOPMSYVKHGE-RYKNKZFFSA-N
InChi (Click to copy)
InChI=1S/C35H66O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(36)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,19,21H,3-12,14,16-18,20,22-34H2,1-2H3/b15-13-,21-19-
SMILES (Click to copy)
O=C(CCCCCC/C=C\C/C=C\CCCCCC)OCCCCCCCCCCCCCCCCC

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