Structure database (LMSD)

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LM IDLMST01020002
Common Name19:0 Cholesterol ester
Systematic Namecholest-5-en-3β-yl nonadecanoate
Synonyms-
Exact Mass
666.6315 (neutral)    Calculate m/z:
FormulaC46H82O2
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassSterol esters [ST0102]
AbbrevCE 19:0
PubChem CID5283631
HMDB IDHMDB06738
SWISSLIPIDS IDSLM:000500277
AVANTI IDLM4000
InChIKeyVHYWECIJXTVRSG-KTVMSTBUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C46H82O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-44(47)48-39-31-33-45(5)38(35-39)27-28-40-42-30-29-41(37(4)25-23-24-36(2)3)46(42,6)34-32-43(40)45/h27,36-37,39-43H,7-26,28-35H2,1-6H3/t37-,39+,40+,41?,42+,43+,45+,46-/m1/s1
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SMILES
C1C[C@]2(C)[C@@]3([H])CC[C@@]4(C([C@]([H])(C)CCCC(C)C)CC[C@@]4([H])[C@]3([H])CC=C2C[C@H]1OC(CCCCCCCCCCCCCCCCCC)=O)C
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms48Rings4Aromatic Rings0Rotatable Bonds24
 van der Waals
Molecular Volume
767.22Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP14.88Molar
Refractivity
207.60