Structure Database (LMSD)
Common Name
(+/-)11,12-Ep-15S-HETrE
Systematic Name
11,12-epoxy-15S-hydroxy-5Z,8Z,13E-eicosatrienoic acid
Synonyms
LM ID
LMFA03080007
Formula
Exact Mass
Calculate m/z
336.23006
Sum Composition
Status
Active
3D model of (+/-)11,12-Ep-15S-HETrE
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)
GELFSVXLSDZDHE-YZSNCDGGSA-N
InChi (Click to copy)
InChI=1S/C20H32O4/c1-2-3-9-12-17(21)15-16-19-18(24-19)13-10-7-5-4-6-8-11-14-20(22)23/h4,6-7,10,15-19,21H,2-3,5,8-9,11-14H2,1H3,(H,22,23)/b6-4-,10-7-,16-15+/t17-,18?,19?/m0/s1
SMILES (Click to copy)
C(/CC1OC1/C=C/[C@@H](O)CCCCC)=C/C/C=C\CCCC(=O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
24
Rings
1
Aromatic Rings
0
Rotatable Bonds
14
Van der Waals Molecular Volume
366.80
Topological Polar Surface Area
70.06
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
5.26
Molar Refractivity
98.49
Admin
Created at
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Updated at
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