Structure database (LMSD)

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LM IDLMST01020015
Common Name20:5 Cholesterol ester
Systematic Namecholest-5-en-3β-yl (5Z,8Z,11Z,14Z,17Z-eicosapentaenoate)
SynonymsCE(20:5)
Exact Mass
670.5689 (neutral)    Calculate m/z:
FormulaC47H74O2
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassSterol esters [ST0102]
AbbrevCE 20:5
PubChem CID10372299
HMDB IDHMDB06731
CHEBI ID84969
SWISSLIPIDS IDSLM:000500278
CAYMAN ID22719
InChIKeyXZFUGMCJZFRBKF-BDJFIEMMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C47H74O2/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/h8-9,11-12,14-15,17-18,20-21,28,37-38,40-44H,7,10,13,16,19,22-27,29-36H2,1-6H3/b9-8-,12-11-,15-14-,18-17-,21-20-/t38-,40+,41+,42-,43+,44+,46+,47-/m1/s1
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SMILES
C(/C/C=C\C/C=C\C/C=C\CC)=C/C/C=C\CCCC(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 Bonds20
 van der Waals
Molecular Volume
771.32Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP14.15Molar
Refractivity
211.75