Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03020075
Common NameLeukotriene E4
Systematic Name(5S,6R,7E,9E,11Z,14Z)-6-[(2-amino-2-carboxyethyl)sulfanyl]-5-hydroxyicosa-7,9,
11,14-tetraenoic acid
Synonyms-
Exact Mass
439.2392 (neutral)    Calculate m/z:
FormulaC23H37NO5S
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassLeukotrienes [FA0302]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105], Amino fatty acids[FA0110]
PubChem CID5280749
KEGG IDC05952
HMDB IDHMDB02200
CHEBI ID15650
CAYMAN ID10007242
InChIKeyOTZRAYGBFWZKMX-MPWKMEBCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20
(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27
)(H,28,29)/b7-6-,10-9-,12-11+,16-13+/t19?,20-,21+/m0/s1
SMILESS(CC(C(=O)O)N)[C@H](/C=C/C=C/C=C\C/C=C\CCCCC)[C@H](CCCC(=O)O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings0Aromatic Rings0Rotatable Bonds18
 van der Waals
Molecular Volume
464.08Topological Polar
Surface Area
120.85Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP5.46Molar
Refractivity
126.70