Structure Database (LMSD)

Common Name
WE 12:0/16:1(7Z)
Systematic Name
Dodecanyl 7Z-hexadecenoate
Synonyms
LM ID
LMFA07011285
Formula
C28H54O2
Exact Mass
Calculate m/z
422.412381
Sum Composition
WE 28:1
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)
NCPGBDXVDGGEFH-MSUUIHNZSA-N
InChi (Click to copy)
InChI=1S/C28H54O2/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28(29)30-27-25-23-21-19-14-12-10-8-6-4-2/h16-17H,3-15,18-27H2,1-2H3/b17-16-
SMILES (Click to copy)
O=C(CCCCC/C=C\CCCCCCCC)OCCCCCCCCCCCC

Calculated Physicochemical Properties

Heavy Atoms 30
Rings
Aromatic Rings
Rotatable Bonds 25
Van der Waals Molecular Volume 505.26
Topological Polar Surface Area 26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 9.99
Molar Refractivity 133.51

Admin

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