Structure database (LMSD)

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LM IDLMST01020049
Common Name20:0 Sitosterol ester
Systematic NameStigmast-5-en-3β-yl eicosanoate
Synonyms-
Exact Mass
708.6784 (neutral)    Calculate m/z:
FormulaC49H88O2
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassSterol esters [ST0102]
PubChem CID13828717
InChIKeyHHUUZAKALDWEGC-WTCNFIRCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C49H88O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-47(50)51-42-33-35-48(6)41(37-42)29-30-43-45-32-31-44(49(45,7)36-34-46(43)48)39(5)27-28-40(9-2)38(3)4/h29,38-40,42-46H,8-28,30-37H2,1-7H3/t39-,40-,42+,43+,44-,45+,46+,48+,49-/m1/s1
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SMILES
C1[C@H](OC(=O)CCCCCCCCCCCCCCCCCCC)CC2=CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@]([H])(C)CC[C@@H](CC)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]2(C)C1
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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 Atoms51Rings4Aromatic Rings0Rotatable Bonds26
 van der Waals
Molecular Volume
819.12Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP15.90Molar
Refractivity
221.38