Structure Database (LMSD)

Common Name
20:1 Sitosterol ester
Systematic Name
Stigmast-5-en-3β-yl (11Z-eicosenoate)
Synonyms
LM ID
LMST01020074
Formula
C49H86O2
Exact Mass
Calculate m/z
706.66278
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Steryl esters [ST0102]

References

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

String Representations

InChiKey (Click to copy)
KBFNHTWCXDKDKZ-REXOFUHESA-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/h16-17,29,38-40,42-46H,8-15,18-28,30-37H2,1-7H3/b17-16-/t39-,40-,42+,43+,44-,45+,46+,48+,49-/m1/s1
SMILES (Click to copy)
C1[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCC)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

Other Databases

PubChem CID
70699317

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

Admin

Created at
-
Updated at
-