Structure Database (LMSD)
Common Name
12S-HETE cholesteryl ester
Systematic Name
cholest-5-en-3β-yl-12S-hydroxy-5Z,8Z,10E,14Z-eicosatetraenoate
Synonyms
- 12S-hydroxy-5Z,8Z,10E,14Z-eicosatetraenoic acid, cholesteryl ester
3D model of 12S-HETE cholesteryl ester
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
String Representations
InChiKey (Click to copy)
MWGLMYVTYYMLAT-GWWQCRASSA-N
InChi (Click to copy)
InChI=1S/C47H76O3/c1-7-8-9-10-15-18-24-39(48)25-19-16-13-11-12-14-17-20-26-45(49)50-40-31-33-46(5)38(35-40)27-28-41-43-30-29-42(37(4)23-21-22-36(2)3)47(43,6)34-32-44(41)46/h12-16,18-19,25,27,36-37,39-44,48H,7-11,17,20-24,26,28-35H2,1-6H3/b14-12-,16-13-,18-15-,25-19+/t37-,39+,40+,41+,42-,43+,44+,46+,47-/m1/s1
SMILES (Click to copy)
[C@]12(CC=C3C[C@@H](OC(=O)CCC/C=C\C/C=C\C=C\[C@@H](O)C/C=C\CCCCC)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCCC(C)C)CC[C@@]21[H])[H]
Calculated Physicochemical Properties
Heavy Atoms
50
Rings
4
Aromatic Rings
Rotatable Bonds
21
Van der Waals Molecular Volume
782.75
Topological Polar Surface Area
46.53
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
3
logP
13.63
Molar Refractivity
213.74
Admin
Created at
13th Jun 2025
Updated at
13th Jun 2025