Structure database (LMSD)

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LM IDLMFA03020054
Common Name16-carboxy-17,18,19,20-tetranor-leukotriene E3
Systematic Name(5Z,7E,9E,11R,12S)-11-(L-cystein-S-yl)-12-hydroxyhexadeca-5,7,9-trienedioic
acid;(5Z,7E,9E,11R,12S)-11-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-12-
hydroxyhexadeca-5,7,9-trienedioic acid
Synonyms15-carboxy-14,15-dihydro-16,17,18,19,20-pentanor-leukotriene E4;16-carboxy-14,
15-dihydro-17,18,19,20-tetranor-LTE4;16-carboxy-14,15-dihydro-17,18,19,20-
tetranor-leukotriene E4
Exact Mass
415.1665 (neutral)    Calculate m/z:
FormulaC19H29NO7S
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassLeukotrienes [FA0302]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105], Amino fatty acids[FA0110]
PubChem CID6443958
CHEBI ID74014
InChIKeyLDJCPGIDJQSRGG-XFJBKEMKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C19H29NO7S/c20-14(19(26)27)13-28-16(15(21)9-8-12-18(24)25)10-6-4-2-1-3-
5-7-11-17(22)23/h1-4,6,10,14-16,21H,5,7-9,11-13,20H2,(H,22,23)(H,24,25)(H,26,27)
/b3-1-,4-2+,10-6+/t14-,15-,16+/m0/s1
SMILESC(CCC(=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 Atoms28Rings0Aromatic Rings0Rotatable Bonds16
 van der Waals
Molecular Volume
412.46Topological Polar
Surface Area
158.15Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
7
 logP3.18Molar
Refractivity
110.28