Structure Database (LMSD)
Common Name
8,9-DiHETE
Systematic Name
(+/-)-8,9-dihydroxy-5Z,11Z,14Z,17Z-eicosatetraenoic acid
Synonyms
LM ID
LMFA03060076
Formula
Exact Mass
Calculate m/z
336.23006
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of 8,9-DiHETE
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
NXFSSCYFERVGJQ-JJUYGIQRSA-N
InChi (Click to copy)
InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h3-4,6-7,9-10,12-13,18-19,21-22H,2,5,8,11,14-17H2,1H3,(H,23,24)/b4-3-,7-6-,12-9-,13-10-
SMILES (Click to copy)
C(CCC/C=C\CC(O)C(O)C/C=C\C/C=C\C/C=C\CC)(=O)O
References
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
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Updated at
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