Structure Database (LMSD)

HO OH OH OH O OH
Common Name
19-hydroxy-Resolvin E1
Systematic Name
5S,12R,18S,19-tetrahydroxy-6Z,8E,10E,14Z,16E-eicosapentaenoic acid
Synonyms
  • 19-hydroxy-RvE1
LM ID
LMFA03140005
Formula
C20H30O6
Exact Mass
Calculate m/z
366.20424
Sum Composition
FA 20:5;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Resolvin Es [FA0314]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
BSRCJEQUGISTPZ-ZSPCSQLQSA-N
InChi (Click to copy)
InChI=1S/C20H30O6/c1-16(21)19(24)14-8-4-7-12-17(22)10-5-2-3-6-11-18(23)13-9-15-20(25)26/h2-8,10-11,14,16-19,21-24H,9,12-13,15H2,1H3,(H,25,26)/b3-2+,7-4-,10-5+,11-6-,14-8+/t16?,17-,18+,19+/m0/s1
SMILES (Click to copy)
C(CCC[C@H](O)/C=C\C=C\C=C\[C@H](O)C/C=C\C=C\[C@@H](O)C(O)C)(=O)O

References

Other Databases

CHEBI ID
165268
PubChem CID
53477462

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 0
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 391.46
Topological Polar Surface Area 118.22
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 3.02
Molar Refractivity 103.55

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Created at
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Updated at
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