Structure database (LMSD)

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LM IDLMST01020004
Common Name14:0 Cholesterol ester
Systematic Namecholest-5-en-3β-yl tetradecanoate
SynonymsCE(14:0)
Exact Mass
596.5532 (neutral)    Calculate m/z:
FormulaC41H72O2
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassSterol esters [ST0102]
AbbrevCE 14:0
PubChem CID99486
HMDB IDHMDB0006725
CHEBI ID84304
SWISSLIPIDS IDSLM:000500261
CAYMAN ID26439
InChIKeySJDMTGSQPOFVLR-ZPQCIJQQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C41H72O2/c1-7-8-9-10-11-12-13-14-15-16-17-21-39(42)43-34-26-28-40(5)33(30-34)22-23-35-37-25-24-36(32(4)20-18-19-31(2)3)41(37,6)29-27-38(35)40/h22,31-32,34-38H,7-21,23-30H2,1-6H3/t32-,34+,35+,36-,37+,38+,40+,41-/m1/s1
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SMILES
C1[C@H](OC(=O)CCCCCCCCCCCCC)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     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms43Rings4Aromatic Rings0Rotatable Bonds19
 van der Waals
Molecular Volume
680.72Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP12.93Molar
Refractivity
184.52