Structure Database (LMSD)

Common Name
WE 17:0/16:2(6Z,9Z)
Systematic Name
Heptadecanyl 6Z,9Z-hexadecadienoate
Synonyms
LM ID
LMFA07011335
Formula
C33H62O2
Exact Mass
Calculate m/z
490.474981
Sum Composition
WE 33:2
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)
WYAQVIAKJAYTSL-OXLIBMRQSA-N
InChi (Click to copy)
InChI=1S/C33H62O2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-35-33(34)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h14,16,21,23H,3-13,15,17-20,22,24-32H2,1-2H3/b16-14-,23-21-
SMILES (Click to copy)
O=C(CCCC/C=C\C/C=C\CCCCCC)OCCCCCCCCCCCCCCCCC

Calculated Physicochemical Properties

Heavy Atoms 35
Rings
Aromatic Rings
Rotatable Bonds 29
Van der Waals Molecular Volume 589.12
Topological Polar Surface Area 26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 11.72
Molar Refractivity 156.50

Admin

Created at
13th Jan 2025
Updated at
13th Jan 2025