Structure database (LMSD)

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LM IDLMFA03020056
Common Name18-carboxy-19,20-dinor-leukotriene E4
Systematic Name(4Z,7Z,9E,11E,13R,14S)-13-(L-cystein-S-yl)-14-hydroxyoctadeca-4,7,9,11-
tetraenedioic acid;(4Z,7Z,9E,11E,13R,14S)-13-{[(2R)-2-amino-2-
carboxyethyl]sulfanyl}-14-hydroxyoctadeca-4,7,9,11-tetraenedioic acid
Synonyms18-carboxy-19,20-dinor-LTE4;18-carboxy-dinor-LTE4;18-carboxy-dinor-leukotriene
E4
Exact Mass
441.1821 (neutral)    Calculate m/z:
FormulaC21H31NO7S
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassLeukotrienes [FA0302]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105], Amino fatty acids[FA0110]
PubChem CID71581063
CHEBI ID74017
InChIKeyOXCSBZDIZXLXRX-AVYHYKEVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H31NO7S/c22-16(21(28)29)15-30-18(17(23)11-10-14-20(26)27)12-8-6-4-2-
1-3-5-7-9-13-19(24)25/h1-2,4-8,12,16-18,23H,3,9-11,13-15,22H2,(H,24,25)(H,26,27)
(H,28,29)/b2-1-,6-4+,7-5-,12-8+/t16-,17-,18+/m0/s1
SMILESC(/C=C\C=C\C=C\[C@@H](SC[C@@](N)([H])C(O)=O)[C@H](CCCC(O)=O)O)/C=C\CCC(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings0Aromatic Rings0Rotatable Bonds17
 van der Waals
Molecular Volume
444.42Topological Polar
Surface Area
158.15Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
7
 logP3.74Molar
Refractivity
119.42