Structure Database (LMSD)

Common Name
18:2 Cholesterol ester
Systematic Name
cholest-5-en-3β-yl (6Z,9Z)-octadecadienoate)
Synonyms
LM ID
LMST01020157
Formula
C45H76O2
Exact Mass
Calculate m/z
648.584531
Sum Composition
CE 18:2
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)
NDFIIEXPENKGJY-JIBWNDTCSA-N
InChi (Click to copy)
InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,17-18,26,35-36,38-42H,7-13,16,19-25,27-34H2,1-6H3/b15-14-,18-17-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1
SMILES (Click to copy)
[C@]12(CC=C3C[C@@H](OC(CCCC/C=C\C/C=C\CCCCCCCC)=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 47
Rings 4
Aromatic Rings 0
Rotatable Bonds 21
Van der Waals Molecular Volume 744.64
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 14.04
Molar Refractivity 202.80

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Created at
23rd Dec 2024
Updated at
23rd Dec 2024