Structure Database (LMSD)
Common Name
8S,15S-DiHETE
Systematic Name
8S,15S-dihydroxy-5Z,9E,11Z,13E-eicosatetraenoic acid
Synonyms
LM ID
LMFA03060050
Formula
Exact Mass
Calculate m/z
336.23006
Sum Composition
Status
Active
3D model of 8S,15S-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)
NNPWRKSGORGTIM-HCCKYKKOSA-N
InChi (Click to copy)
InChI=1S/C20H32O4/c1-2-3-8-13-18(21)14-9-4-5-10-15-19(22)16-11-6-7-12-17-20(23)24/h4-6,9-11,14-15,18-19,21-22H,2-3,7-8,12-13,16-17H2,1H3,(H,23,24)/b5-4-,11-6-,14-9+,15-10+/t18-,19+/m0/s1
SMILES (Click to copy)
C(/C=C/[C@@H](O)C/C=C\CCCC(=O)O)=C/C=C/[C@@H](O)CCCCC
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
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Created at
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Updated at
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