Structure database (LMSD)

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LM IDLMST01020021
Common Name14:1 Cholesterol ester
Systematic Namecholest-5-en-3b-yl (9Z-tetradecenoate)
SynonymsCE(14:1)
Exact Mass
594.5376 (neutral)    Calculate m/z:
FormulaC41H70O2
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassSterol esters [ST0102]
AbbrevCE 14:1
PubChem CID24779601
HMDB IDHMDB0062458
SWISSLIPIDS IDSLM:000500260
InChIKeyLAMGDJMPDNVWTB-BJZZQDJASA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C41H70O2/c1-7-8-9-10-11-12-13-14-15-16-17-21-39(42)43-34-26-28-40(5)33(30-34)22-23-35-37-25-24-36(32(4)20-18-19-31(2)3)41(37,6)29-27-38(35)40/h10-11,22,31-32,34-38H,7-9,12-21,23-30H2,1-6H3/b11-10-/t32-,34+,35+,36-,37+,38+,40+,41-/m1/s1
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SMILES
[C@]12(CC=C3C[C@@H](OC(=O)CCCCCCC/C=C\CCCC)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 Atoms43Rings4Aromatic Rings0Rotatable Bonds18
 van der Waals
Molecular Volume
678.08Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP12.70Molar
Refractivity
184.42