Structure database (LMSD)

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LM IDLMST01020039
Common Name16:3 Cholesterol ester
Systematic Namecholest-5-en-3β-yl (7Z,10Z,13Z-hexadecatrienoate)
SynonymsCE(16:3)
Exact Mass
618.5376 (neutral)    Calculate m/z:
FormulaC43H70O2
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassSterol esters [ST0102]
AbbrevCE 16:3
PubChem CID70699298
InChIKeyATQPKTPQHMREPM-BLQSHPTDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C43H70O2/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/h8-9,11-12,14-15,24,33-34,36-40H,7,10,13,16-23,25-32H2,1-6H3/b9-8-,12-11-,15-14-/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1
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SMILES
[C@]12(CC=C3C[C@@H](OC(CCCCC/C=C\C/C=C\C/C=C\CC)=O)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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StatusActive
ReferencesQuantification of sterol lipids in plants by quadrupole time-of-flight mass spectrometry
Vera Wewer, Isabel Dombrink, Katharina vom Dorp and Peter Dormann
J.Lipid Res., 52, 1039-1054 (2011)
Calculated physicochemical properties (?):
 Heavy Atoms45Rings4Aromatic Rings0Rotatable Bonds18
 van der Waals
Molecular Volume
707.40Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP13.04Molar
Refractivity
193.47