Structure Database (LMSD)

Common Name
WE 18:0/13:1(6Z)
Systematic Name
Octadecanyl 6Z-tridecenoate
Synonyms
LM ID
LMFA07011307
Formula
C31H60O2
Exact Mass
Calculate m/z
464.459331
Sum Composition
WE 31:1
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)
XXPBFMMGZRNKTK-STZFKDTASA-N
InChi (Click to copy)
InChI=1S/C31H60O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-33-31(32)29-27-25-23-21-14-12-10-8-6-4-2/h14,21H,3-13,15-20,22-30H2,1-2H3/b21-14-
SMILES (Click to copy)
O=C(CCCC/C=C\CCCCCC)OCCCCCCCCCCCCCCCCCC

Calculated Physicochemical Properties

Heavy Atoms 33
Rings
Aromatic Rings
Rotatable Bonds 28
Van der Waals Molecular Volume 557.16
Topological Polar Surface Area 26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 11.16
Molar Refractivity 147.36

Admin

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