Structure database (LMSD)

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LM IDLMFA03020052
Common Name14-carboxy-15,16,17,18,19,20-hexanor-leukotriene E3
Systematic Name(3Z,5E,7E,9R,10S)-9-(((R)-2-amino-2-carboxyethyl)thio)-10-hydroxytetradeca-3,5,
7-trienedioic acid
Synonyms14-carboxy-15,16,17,18,19,20-hexanor-LTE3;14-carboxy-hexanor-LTE3;14-carboxy-
hexanor-leukotriene E3
Exact Mass
387.1352 (neutral)    Calculate m/z:
FormulaC17H25NO7S
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassLeukotrienes [FA0302]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105], Amino fatty acids[FA0110]
PubChem CID71581075
CHEBI ID74019
InChIKeyAKPPXGOSRLMJLI-PYYRFDPSSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C17H25NO7S/c18-12(17(24)25)11-26-14(13(19)7-6-10-16(22)23)8-4-2-1-3-5-9
-15(20)21/h1-5,8,12-14,19H,6-7,9-11,18H2,(H,20,21)(H,22,23)(H,24,25)/b2-1+,5-3-,
8-4+/t12-,13-,14+/m0/s1
SMILESC(C(=O)O)/C=C\C=C\C=C\[C@@H](SC[C@@H](C(O)=O)N)[C@H](CCCC(O)=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings0Aromatic Rings0Rotatable Bonds14
 van der Waals
Molecular Volume
377.86Topological Polar
Surface Area
158.15Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
7
 logP2.40Molar
Refractivity
101.05