Structure Database (LMSD)

Common Name
WE 14:1(6Z)/16:1(6Z)
Systematic Name
6Z-Tetradecenyl 6Z-hexadecenoate
Synonyms
LM ID
LMFA07011304
Formula
C30H56O2
Exact Mass
Calculate m/z
448.428031
Sum Composition
WE 30:2
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)
BAFNIAROFMJNKV-JYIQKWMYSA-N
InChi (Click to copy)
InChI=1S/C30H56O2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30(31)32-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h16,18-20H,3-15,17,21-29H2,1-2H3/b19-16-,20-18-
SMILES (Click to copy)
O=C(CCCC/C=C\CCCCCCCCC)OCCCCC/C=C\CCCCCCC

Calculated Physicochemical Properties

Heavy Atoms 32
Rings
Aromatic Rings
Rotatable Bonds 26
Van der Waals Molecular Volume 537.22
Topological Polar Surface Area 26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 10.55
Molar Refractivity 142.65

Admin

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