Structure database (LMSD)

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LM IDLMFA03020042
Common Name10,11-Dihydro-12R-hydroxy-leukotriene E4
Systematic Name(5S,6R,7E,9E,12S,14Z)-6-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-5,12-
dihydroxyicosa-7,9,14-trienoic acid
Synonyms-
Exact Mass
457.2498 (neutral)    Calculate m/z:
FormulaC23H39NO6S
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassLeukotrienes [FA0302]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105], Amino fatty acids[FA0110]
PubChem CID53481446
HMDB IDHMDB0012501
InChIKeyFZJOTYMARNGISF-YXSOTRFDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C23H39NO6S/c1-2-3-4-5-6-8-12-18(25)13-9-7-10-15-21(31-17-19(24)23(29)30
)20(26)14-11-16-22(27)28/h6-10,15,18-21,25-26H,2-5,11-14,16-17,24H2,1H3,(H,27,28
)(H,29,30)/b8-6-,9-7+,15-10+/t18-,19+,20-,21+/m0/s1
SMILESCCCCC/C=C\C[C@@H](C/C=C/C=C/[C@H]([C@H](CCCC(=O)O)O)SC[C@H](C(=O)O)N)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms31Rings0Aromatic Rings0Rotatable Bonds19
 van der Waals
Molecular Volume
475.51Topological Polar
Surface Area
141.08Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
6
 logP4.94Molar
Refractivity
128.69