Structure database (LMSD)

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LM IDLMST01020050
Common Name22:0 Sitosterol ester
Systematic NameStigmast-5-en-3β-yl docosanoate
Synonyms-
Exact Mass
736.7097 (neutral)    Calculate m/z:
FormulaC51H92O2
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassSterol esters [ST0102]
PubChem CID15599873
InChIKeyKESLVCKDQOQELG-OBZANURPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C51H92O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-49(52)53-44-35-37-50(6)43(39-44)31-32-45-47-34-33-46(51(47,7)38-36-48(45)50)41(5)29-30-42(9-2)40(3)4/h31,40-42,44-48H,8-30,32-39H2,1-7H3/t41-,42-,44+,45+,46-,47+,48+,50+,51-/m1/s1
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SMILES
C1[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCCC)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 Atoms53Rings4Aromatic Rings0Rotatable Bonds28
 van der Waals
Molecular Volume
853.72Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP16.68Molar
Refractivity
230.62