Structure database (LMSD)

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LM IDLMST01020013
Common Name20:3 Cholesterol ester
Systematic Namecholest-5-en-3β-yl (8Z,11Z,14Z-eicosatrienoate)
SynonymsCE(20:3)
Exact Mass
674.6002 (neutral)    Calculate m/z:
FormulaC47H78O2
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassSterol esters [ST0102]
AbbrevCE 20:3
PubChem CID14274976
HMDB IDHMDB06736
CHEBI ID84346
SWISSLIPIDS IDSLM:000500282
InChIKeyMLPRJPSMAFZPLA-BBFGHUFCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C47H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h11-12,14-15,17-18,28,37-38,40-44H,7-10,13,16,19-27,29-36H2,1-6H3/b12-11-,15-14-,18-17-/t38-,40+,41+,42-,43+,44+,46+,47-/m1/s1
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SMILES
C(/C/C=C\C/C=C\CCCCC)=C/CCCCCCC(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 Atoms49Rings4Aromatic Rings0Rotatable Bonds22
 van der Waals
Molecular Volume
776.60Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP14.60Molar
Refractivity
211.94