Structure Database (LMSD)

Common Name
Cholesteryl 6Z-tetradecenoate
Systematic Name
cholest-5-en-3β-yl (6Z-tetradecenoate)
Synonyms
LM ID
LMST01020160
Formula
C41H70O2
Exact Mass
Calculate m/z
594.537581
Sum Composition
CE 14:1
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Steryl esters [ST0102]

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)
HRGSJVKAYAFPAW-CMHYAACLSA-N
InChi (Click to copy)
InChI=1S/C41H70O2/c1-7-8-9-10-11-12-13-14-15-16-17-21-39(42)43-34-26-28-40(5)33(30-34)22-23-35-37-25-24-36(32(4)20-18-19-31(2)3)41(37,6)29-27-38(35)40/h13-14,22,31-32,34-38H,7-12,15-21,23-30H2,1-6H3/b14-13-/t32-,34+,35+,36-,37+,38+,40+,41-/m1/s1
SMILES (Click to copy)
[C@]12(CC=C3C[C@@H](OC(CCCC/C=C\CCCCCCC)=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCCC(C)C)CC[C@@]21[H])[H]

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 4
Aromatic Rings
Rotatable Bonds 18
Van der Waals Molecular Volume 678.08
Topological Polar Surface Area 26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 12.70
Molar Refractivity 184.42

Admin

Created at
24th Jan 2025
Updated at
11th Feb 2025