Structure database (LMSD)

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LM IDLMST01020022
Common Name15:1 Cholesterol ester
Systematic Namecholest-5-en-3b-yl (9Z-pentadecenoate)
SynonymsCE(15:1)
Exact Mass
608.5532 (neutral)    Calculate m/z:
FormulaC42H72O2
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassSterol esters [ST0102]
AbbrevCE 15:1
PubChem CID24779602
InChIKeyTWLPMPGSSFTOAZ-IDDNLAAASA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C42H72O2/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/h11-12,23,32-33,35-39H,7-10,13-22,24-31H2,1-6H3/b12-11-/t33-,35+,36+,37-,38+,39+,41+,42-/m1/s1
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SMILES
[C@]12(CC=C3C[C@@H](OC(=O)CCCCCCC/C=C\CCCCC)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCCC(C)C)CC[C@@]21[H])[H]
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms44Rings4Aromatic Rings0Rotatable Bonds19
 van der Waals
Molecular Volume
695.38Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP13.09Molar
Refractivity
189.04