Structure Database (LMSD)

Common Name
WE 16:0/17:1(6Z)
Systematic Name
Hexadecanyl 6Z-heptadecenoate
Synonyms
LM ID
LMFA07011334
Formula
C33H64O2
Exact Mass
Calculate m/z
492.490631
Sum Composition
WE 33:1
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)
YNUOFXMPQZOOPP-LNVKXUELSA-N
InChi (Click to copy)
InChI=1S/C33H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33(34)35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21,23H,3-20,22,24-32H2,1-2H3/b23-21-
SMILES (Click to copy)
O=C(CCCC/C=C\CCCCCCCCCC)OCCCCCCCCCCCCCCCC

Calculated Physicochemical Properties

Heavy Atoms 35
Rings
Aromatic Rings
Rotatable Bonds 30
Van der Waals Molecular Volume 591.76
Topological Polar Surface Area 26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 11.94
Molar Refractivity 156.60

Admin

Created at
13th Jan 2025
Updated at
13th Jan 2025