Structure database (LMSD)

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LM IDLMST01020020
Common Name24:1 Cholesterol ester
Systematic Namecholest-5-en-3β-yl (15Z-tetracosenoate)
SynonymsCE(24:1)
Exact Mass
734.6941 (neutral)    Calculate m/z:
FormulaC51H90O2
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassSterol esters [ST0102]
AbbrevCE 24:1
PubChem CID16061342
HMDB IDHMDB06728
SWISSLIPIDS IDSLM:000500300
InChIKeyXLEGDTNGSMQNCH-QFMUNDRCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C51H90O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-49(52)53-44-36-38-50(5)43(40-44)32-33-45-47-35-34-46(42(4)30-28-29-41(2)3)51(47,6)39-37-48(45)50/h24-25,32,41-42,44-48H,7-23,26-31,33-40H2,1-6H3/b25-24-/t42-,44+,45+,46-,47+,48+,50+,51-/m1/s1
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SMILES
C(/C=C\CCCCCCCCCCCCCCCCCC)CCC(O[C@@H]1CC2=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)CC1)=O
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms53Rings4Aromatic Rings0Rotatable Bonds28
 van der Waals
Molecular Volume
851.08Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP16.60Molar
Refractivity
230.59