Structure Database (LMSD)

Common Name
20:0 Stigmasterol ester
Systematic Name
Stigmast-5,22E-dien-3β-yl eicosanoate
Synonyms
LM ID
LMST01020052
Status
Active
Exact Mass
Calculate m/z
706.66278
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
WUWFCEHJENQGOA-SSGGXVSHSA-N
InChi (Click to copy)
InChI=1S/C49H86O2/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/h27-29,38-40,42-46H,8-26,30-37H2,1-7H3/b28-27+/t39-,40-,42+,43+,44-,45+,46+,48+,49-/m1/s1
SMILES (Click to copy)
C1[C@H](OC(=O)CCCCCCCCCCCCCCCCCCC)CC2=CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@]([H])(C)/C=C/[C@@H](CC)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]2(C)C1

References

Reference
Quantification 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)

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Arabidopsis thaliana (#3702)
Magnoliopsida (#3398)
Quantification of sterol lipids in plants by quadrupole time-of-flight mass spectrometry.,
J Lipid Res, 2011
Pubmed ID: 21382968

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 4
Aromatic Rings 0
Rotatable Bonds 25
Van der Waals Molecular Volume 816.48
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 15.68
Molar Refractivity 221.29

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Updated at
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