Structure database (LMSD)

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LM IDLMST01020023
Common Name17:1 Cholesterol ester
Systematic Namecholest-5-en-3b-yl (9Z-heptadecenoate)
SynonymsCE(17:1)
Exact Mass
636.5845 (neutral)    Calculate m/z:
FormulaC44H76O2
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassSterol esters [ST0102]
AbbrevCE 17:1
PubChem CID24779603
HMDB IDHMDB0062454
CHEBI ID84329
InChIKeyRLMIGWIAENJHMP-RJRTUNKTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C44H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-42(45)46-37-29-31-43(5)36(33-37)25-26-38-40-28-27-39(35(4)23-21-22-34(2)3)44(40,6)32-30-41(38)43/h13-14,25,34-35,37-41H,7-12,15-24,26-33H2,1-6H3/b14-13-/t35-,37+,38+,39-,40+,41+,43+,44-/m1/s1
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SMILES
[C@]12(CC=C3C[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCC)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 Atoms46Rings4Aromatic Rings0Rotatable Bonds21
 van der Waals
Molecular Volume
729.98Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP13.87Molar
Refractivity
198.27