Structure Database (LMSD)

OH OH OH O OH
Common Name
Resolvin E1
Systematic Name
5S,12R,18R-trihydroxy-6Z,8E,10E,14Z,16E-eicosapentaenoic acid
Synonyms
LM ID
LMFA03140003
Formula
C20H30O5
Exact Mass
Calculate m/z
350.209325
Sum Composition
FA 20:5;O3
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)
AOPOCGPBAIARAV-OTBJXLELSA-N
InChi (Click to copy)
InChI=1S/C20H30O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25)/b4-3+,9-5-,11-8+,12-6+,13-7-/t17-,18+,19-/m1/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)CC)(=O)O

References

Other Databases

KEGG ID
C18171
HMDB ID
HMDB10410
CHEBI ID
81559
PubChem CID
10473088
Cayman ID
10007848
GuidePharm ID
3333

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 0
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 382.67
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 3.76
Molar Refractivity 101.65

Admin

Created at
-
Updated at
-