Structure database (LMSD)

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LM IDLMST01020027
Common Name15:0 Cholesterol ester
Systematic Namecholest-5-en-3b-yl (pentadecanoate)
SynonymsCE(15:0)
Exact Mass
610.5689 (neutral)    Calculate m/z:
FormulaC42H74O2
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassSterol esters [ST0102]
AbbrevCE 15:0
PubChem CID24779606
HMDB IDHMDB0060057
SWISSLIPIDS IDSLM:000500263
InChIKeyBDBPUUADYAQHAV-LNVIZZJGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C42H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-22-40(43)44-35-27-29-41(5)34(31-35)23-24-36-38-26-25-37(33(4)21-19-20-32(2)3)42(38,6)30-28-39(36)41/h23,32-33,35-39H,7-22,24-31H2,1-6H3/t33-,35+,36+,37?,38+,39+,41+,42-/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(CCCCCCCCCCCCCC)=O)C
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms44Rings4Aromatic Rings0Rotatable Bonds20
 van der Waals
Molecular Volume
698.02Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP13.32Molar
Refractivity
189.13