Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03140003
Common NameResolvin E1
Systematic Name5S,12R,18R-trihydroxy-6Z,8E,10E,14Z,16E-eicosapentaenoic acid
Synonyms-
Exact Mass
350.2093 (neutral)    Calculate m/z:
FormulaC20H30O5
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassResolvin Es [FA0314]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105]
PubChem CID10473088
HMDB IDHMDB10410
CAYMAN ID10007848
InChIKeyAOPOCGPBAIARAV-OTBJXLELSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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(2
4)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+,1
3-7-/t17-,18+,19-/m1/s1
SMILESC(CCC[C@H](O)/C=C\C=C\C=C\[C@H](O)C/C=C\C=C\[C@H](O)CC)(=O)O
MS StandardView lipid standard
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings0Aromatic Rings0Rotatable Bonds13
 van der Waals
Molecular Volume
382.67Topological Polar
Surface Area
97.99Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP3.76Molar
Refractivity
101.65