Structure Database (LMSD)

Common Name
WE 16:1(8Z)/14:1(6Z)
Systematic Name
8Z-Hexadecenyl 6Z-tetradecenoate
Synonyms
LM ID
LMFA07011305
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)
NTTOQPGULCMWGL-VDHGKCJKSA-N
InChi (Click to copy)
InChI=1S/C30H56O2/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-32-30(31)28-26-24-22-20-18-14-12-10-8-6-4-2/h15-16,18,20H,3-14,17,19,21-29H2,1-2H3/b16-15-,20-18-
SMILES (Click to copy)
O=C(CCCC/C=C\CCCCCCC)OCCCCCCC/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