Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST01020006
Common Name16:1 Cholesterol ester
Systematic Namecholest-5-en-3β-yl (9Z-hexadecenoate)
SynonymsCE(16:1)
Exact Mass
622.5689 (neutral)    Calculate m/z:
FormulaC43H74O2
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassSterol esters [ST0102]
AbbrevCE 16:1
PubChem CID13828666
HMDB IDHMDB0000658
CHEBI ID84323
SWISSLIPIDS IDSLM:000500265
InChIKeyHODJWNWCVNUPAQ-XDOSKZMUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C43H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h12-13,24,33-34,36-40H,7-11,14-23,25-32H2,1-6H3/b13-12-/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1
Click to highlight InChI
SMILES
C1[C@H](OC(=O)CCCCCCC/C=C\CCCCCC)CC2=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)C1
Click to highlight SMILES
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms45Rings4Aromatic Rings0Rotatable Bonds20
 van der Waals
Molecular Volume
712.68Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP13.48Molar
Refractivity
193.66