Structure database (LMSD)

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LM IDLMST01020026
Common Name17:0 Cholesterol ester
Systematic Namecholest-5-en-3b-yl (heptadecanoate)
SynonymsCE(17:0)
Exact Mass
638.6002 (neutral)    Calculate m/z:
FormulaC44H78O2
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassSterol esters [ST0102]
AbbrevCE 17:0
PubChem CID24779605
HMDB IDHMDB0060059
SWISSLIPIDS IDSLM:000500268
InChIKeyPPQNZVDOBYGOLY-QEXSOPRKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C44H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-42(45)46-37-29-31-43(5)36(33-37)25-26-38-40-28-27-39(35(4)23-21-22-34(2)3)44(40,6)32-30-41(38)43/h25,34-35,37-41H,7-24,26-33H2,1-6H3/t35-,37+,38+,39?,40+,41+,43+,44-/m1/s1
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SMILES
C1C[C@]2(C)[C@@]3([H])CC[C@@]4(C([C@]([H])(C)CCCC(C)C)CC[C@@]4([H])[C@]3([H])CC=C2C[C@H]1OC(CCCCCCCCCCCCCCCC)=O)C
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms46Rings4Aromatic Rings0Rotatable Bonds22
 van der Waals
Molecular Volume
732.62Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP14.10Molar
Refractivity
198.37