Structure Database (LMSD)

Common Name
WE 15:0/14:1(5Z)
Systematic Name
Pentadecanyl 5Z-tetradecenoate
Synonyms
LM ID
LMFA07011290
Formula
C29H56O2
Exact Mass
Calculate m/z
436.428031
Sum Composition
WE 29:1
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)
KGMRQWFJCBFRHX-VZCXRCSSSA-N
InChi (Click to copy)
InChI=1S/C29H56O2/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-31-29(30)27-25-23-21-19-17-14-12-10-8-6-4-2/h19,21H,3-18,20,22-28H2,1-2H3/b21-19-
SMILES (Click to copy)
O=C(CCC/C=C\CCCCCCCC)OCCCCCCCCCCCCCCC

Calculated Physicochemical Properties

Heavy Atoms 31
Rings
Aromatic Rings
Rotatable Bonds 26
Van der Waals Molecular Volume 522.56
Topological Polar Surface Area 26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 10.38
Molar Refractivity 138.13

Admin

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