Structure Database (LMSD)

H H H H H O O
Common Name
19:0 Cholesterol ester
Systematic Name
cholest-5-en-3β-yl nonadecanoate
Synonyms
LM ID
LMST01020002
Formula
C46H82O2
Exact Mass
Calculate m/z
666.63148
Sum Composition
CE 19:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
VHYWECIJXTVRSG-TVDLSCFRSA-N
InChi (Click to copy)
InChI=1S/C46H82O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-44(47)48-39-31-33-45(5)38(35-39)27-28-40-42-30-29-41(37(4)25-23-24-36(2)3)46(42,6)34-32-43(40)45/h27,36-37,39-43H,7-26,28-35H2,1-6H3/t37-,39+,40+,41-,42+,43+,45+,46-/m1/s1
SMILES (Click to copy)
C1C[C@]2(C)[C@@]3([H])CC[C@@]4([C@@]([H])([C@]([H])(C)CCCC(C)C)CC[C@@]4([H])[C@]3([H])CC=C2C[C@H]1OC(CCCCCCCCCCCCCCCCCC)=O)C

References

Other Databases

HMDB ID
HMDB06738
CHEBI ID
133745
PubChem CID
14274981
SwissLipids ID
SLM:000500277
Avanti ID
LM4000

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 4
Aromatic Rings 0
Rotatable Bonds 24
Van der Waals Molecular Volume 767.22
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 14.88
Molar Refractivity 207.60

Admin

Created at
-
Updated at
8th Mar 2021