Structure Database (LMSD)

Common Name
18:1 Cholesterol ester
Systematic Name
cholest-5-en-3β-yl (12Z-octadecenoate)
Synonyms
LM ID
LMST01020156
Formula
C45H78O2
Exact Mass
Calculate m/z
650.600181
Sum Composition
CE 18:1
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)
IUEVQAGRBZYROE-CBWVERMPSA-N
InChi (Click to copy)
InChI=1S/C45H78O2/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/h11-12,26,35-36,38-42H,7-10,13-25,27-34H2,1-6H3/b12-11-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1
SMILES (Click to copy)
[C@]12(CC=C3C[C@@H](OC(CCCCCCCCCC/C=C\CCCCC)=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
Rotatable Bonds 22
Van der Waals Molecular Volume 747.28
Topological Polar Surface Area 26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 14.26
Molar Refractivity 202.89

Admin

Created at
20th Dec 2024
Updated at
20th Dec 2024