Structure Database (LMSD)
Common Name
5S,11R-DiHETE
Systematic Name
5S,11R-dihydroxy-6E,8Z,12E,14Z-eicosatetraenoic acid
Synonyms
- 5,11-diHETE
LM ID
LMFA03060095
Formula
Exact Mass
Calculate m/z
336.23006
Sum Composition
Status
Curated
3D model of 5S,11R-DiHETE
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
String Representations
InChiKey (Click to copy)
GVBURXXHWSCJSI-ZZHGHEOFSA-N
InChi (Click to copy)
InChI=1S/C20H32O4/c1-2-3-4-5-6-7-9-13-18(21)14-10-8-11-15-19(22)16-12-17-20(23)24/h6-11,13,15,18-19,21-22H,2-5,12,14,16-17H2,1H3,(H,23,24)/b7-6-,10-8-,13-9+,15-11+/t18-,19+/m0/s1
SMILES (Click to copy)
C(/C=C/[C@@H](O)CCCC(=O)O)=C/C[C@@H](O)/C=C/C=C\CCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
24
Rings
0
Aromatic Rings
0
Rotatable Bonds
14
Van der Waals Molecular Volume
376.52
Topological Polar Surface Area
77.76
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
4.73
Molar Refractivity
99.84
Admin
Created at
-
Updated at
-