Structure Database (LMSD)
Common Name
18:2 Sitosterol ester
Systematic Name
Stigmast-5-en-3β-yl (9Z,12Z-octadecadienoate)
Synonyms
3D model of 18:2 Sitosterol ester
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
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
J Lipid Res, 2011
Pubmed ID:
21382968
DOI:
10.1194/jlr.D013987
String Representations
InChiKey (Click to copy)
TXNOTJVZNDGTOR-DCBLFMKISA-N
InChi (Click to copy)
InChI=1S/C47H80O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-45(48)49-40-31-33-46(6)39(35-40)27-28-41-43-30-29-42(47(43,7)34-32-44(41)46)37(5)25-26-38(9-2)36(3)4/h13-14,16-17,27,36-38,40-44H,8-12,15,18-26,28-35H2,1-7H3/b14-13-,17-16-/t37-,38-,40+,41+,42-,43+,44+,46+,47-/m1/s1
SMILES (Click to copy)
C1[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)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
Calculated Physicochemical Properties
Heavy Atoms
49
Rings
4
Aromatic Rings
0
Rotatable Bonds
22
Van der Waals Molecular Volume
779.24
Topological Polar Surface Area
26.30
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
2
logP
14.68
Molar Refractivity
211.96
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Updated at
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