Structure database (LMSD)

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LM IDLMST01020001
Common Name12:0 Cholesterol ester
Systematic Namecholest-5-en-3β-yl dodecanoate
SynonymsCE(12:0)
Exact Mass
568.5219 (neutral)    Calculate m/z:
FormulaC39H68O2
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassSterol esters [ST0102]
AbbrevCE 12:0
PubChem CID102182
HMDB IDHMDB0002262
SWISSLIPIDS IDSLM:000500257
InChIKeyRMLFYKFCGMSLTB-ZBDFTZOCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C39H68O2/c1-7-8-9-10-11-12-13-14-15-19-37(40)41-32-24-26-38(5)31(28-32)20-21-33-35-23-22-34(30(4)18-16-17-29(2)3)39(35,6)27-25-36(33)38/h20,29-30,32-36H,7-19,21-28H2,1-6H3/t30-,32+,33+,34-,35+,36+,38+,39-/m1/s1
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SMILES
C1[C@H](OC(=O)CCCCCCCCCCC)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 Atoms41Rings4Aromatic Rings0Rotatable Bonds17
 van der Waals
Molecular Volume
646.12Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP12.15Molar
Refractivity
175.28