Structure Database (LMSD)

Common Name
WE 15:1(6Z)/16:1(6Z)
Systematic Name
6Z-Pentadecenyl 6Z-hexadecenoate
Synonyms
LM ID
LMFA07011306
Formula
C31H58O2
Exact Mass
Calculate m/z
462.443681
Sum Composition
WE 31:2
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)
NPXHABAHFUQQEJ-AUYXYSRISA-N
InChi (Click to copy)
InChI=1S/C31H58O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(32)33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18-21H,3-17,22-30H2,1-2H3/b20-18-,21-19-
SMILES (Click to copy)
O=C(CCCC/C=C\CCCCCCCCC)OCCCCC/C=C\CCCCCCCC

Calculated Physicochemical Properties

Heavy Atoms 33
Rings
Aromatic Rings
Rotatable Bonds 27
Van der Waals Molecular Volume 554.52
Topological Polar Surface Area 26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 10.94
Molar Refractivity 147.27

Admin

Created at
10th Jan 2025
Updated at
10th Jan 2025