Structure Database (LMSD)

Common Name
19:0 Cholesterol ester
Systematic Name
cholest-5-en-3β-yl nonadecanoate
Synonyms
LM ID
LMST01020002
Status
Active
Exact Mass
Calculate m/z
666.63148
Formula
Abbrev



Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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
CHEBI ID
PubChem CID
SwissLipids ID
Avanti ID

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

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Created at
-
Updated at
8th Mar 2021