Structure database (LMSD)

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LM IDLMFA03020060
Common Name20-COOH-leukotriene E4
Systematic Name(6Z,9Z,11E,13E,15R,16S)-15-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-16-
hydroxyicosa-6,9,11,13-tetraenedioic acid
Synonyms-
Exact Mass
469.2134 (neutral)    Calculate m/z:
FormulaC23H35NO7S
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassLeukotrienes [FA0302]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105], Amino fatty acids[FA0110]
PubChem CID53481508
HMDB IDHMDB0012634
InChIKeyHVLRBLGTGJGVCX-RHSCJZQUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C23H35NO7S/c24-18(23(30)31)17-32-20(19(25)13-12-16-22(28)29)14-10-8-6-4
-2-1-3-5-7-9-11-15-21(26)27/h2-6,8,10,14,18-20,25H,1,7,9,11-13,15-17,24H2,(H,26,
27)(H,28,29)(H,30,31)/b4-2-,5-3-,8-6+,14-10+/t18-,19+,20-/m1/s1
SMILESN[C@@H](C(=O)O)CS[C@@H]([C@H](CCCC(=O)O)O)/C=C/C=C/C=C\C/C=C\CCCCC(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms32Rings0Aromatic Rings0Rotatable Bonds19
 van der Waals
Molecular Volume
479.02Topological Polar
Surface Area
158.15Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
7
 logP4.52Molar
Refractivity
128.66