Structure database (LMSD)

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LM IDLMFA03040006
Common NameLipoxin E4
Systematic Name5S,15S-dihydroxy-6R-(S-cysteinyl)-7E,9E,11Z,13E-eicosatetraenoic acid
SynonymsLXE4; Lipoxin E4
Exact Mass
455.2342 (neutral)    Calculate m/z:
FormulaC23H37NO6S
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassLipoxins [FA0304]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105], Amino fatty acids[FA0110]
PubChem CID9548803
CHEBI ID36222
InChIKeyKVXVULITEYDTNN-HGCWDHQMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C23H37NO6S/c1-2-3-8-12-18(25)13-9-6-4-5-7-10-15-21(31-17-19(24)23(29)30)20(26)14-11-16-22(27)28/h4-7,9-10,13,15,18-21,25-26H,2-3,8,11-12,14,16-17,24H2,1H3,(H,27,28)(H,29,30)/b6-4-,7-5+,13-9+,15-10+/t18-,19-,20-,21+/m0/s1
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SMILES
C(/C=C/C=C/[C@@H](SC[C@@H](C(=O)O)N)[C@H](CCCC(O)=O)O)=C/C=C/[C@@H](O)CCCCC
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms31Rings0Aromatic Rings0Rotatable Bonds18
 van der Waals
Molecular Volume
472.87Topological Polar
Surface Area
141.08Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
6
 logP4.71Molar
Refractivity
128.60