Structure Database (LMSD)

Common Name
WE 13:1(5Z)/17:0
Systematic Name
5Z-Tridecenyl heptadecanoate
Synonyms
LM ID
LMFA07011295
Formula
C30H58O2
Exact Mass
Calculate m/z
450.443681
Sum Composition
WE 30:1
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)
NPOQVAJUXVZFMO-VZCXRCSSSA-N
InChi (Click to copy)
InChI=1S/C30H58O2/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30(31)32-29-27-25-23-21-19-14-12-10-8-6-4-2/h19,21H,3-18,20,22-29H2,1-2H3/b21-19-
SMILES (Click to copy)
O=C(CCCCCCCCCCCCCCCC)OCCCC/C=C\CCCCCCC

Calculated Physicochemical Properties

Heavy Atoms 32
Rings
Aromatic Rings
Rotatable Bonds 27
Van der Waals Molecular Volume 539.86
Topological Polar Surface Area 26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 10.77
Molar Refractivity 142.74

Admin

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