Structure database (LMSD)

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LM IDLMST01020005
Common Name16:0 Cholesterol ester
Systematic Namecholest-5-en-3β-yl hexadecanoate
SynonymsCE(16:0)
Exact Mass
624.5845 (neutral)    Calculate m/z:
FormulaC43H76O2
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassSterol esters [ST0102]
AbbrevCE 16:0
PubChem CID246520
KEGG IDC11251
HMDB IDHMDB0000885
CHEBI ID3663
SWISSLIPIDS IDSLM:000389778
InChIKeyBBJQPKLGPMQWBU-JADYGXMDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C43H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h24,33-34,36-40H,7-23,25-32H2,1-6H3/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1
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SMILES
C1[C@H](OC(=O)CCCCCCCCCCCCCCC)CC2=CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@]([H])(C)CCCC(C)C)[C@@]4(C)CC[C@]3([H])[C@@]2(C)C1
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MS SpectraView MoNA MS spectra     
Ion mobilityView Ion mobility data
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms45Rings4Aromatic Rings0Rotatable Bonds21
 van der Waals
Molecular Volume
715.32Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP13.71Molar
Refractivity
193.75