Structure Database (LMSD)

Common Name
WE 17:0/18:2(9Z,12Z)
Systematic Name
Heptadecanyl 9Z,12Z-octadecadienoate
Synonyms
LM ID
LMFA07011421
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)
FFONZGYSNGMVFC-OHNCOSGTSA-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/h11,13,17,19H,3-10,12,14-16,18,20-34H2,1-2H3/b13-11-,19-17-
SMILES (Click to copy)
O=C(CCCCCCC/C=C\C/C=C\CCCCC)OCCCCCCCCCCCCCCCCC

Other Databases

PubChem CID
166097936

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