Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03040004
Common NameLipoxin C4
Systematic Name5S,15S-dihydroxy-6R-(S-glutathionyl)-7E,9E,11Z,13E-eicosatetraenoic acid
SynonymsLXC4; 15(S)-hydroxy-δ(13)-trans-leukotriene C3; 15-OH-LTC3
Exact Mass
641.2982 (neutral)    Calculate m/z:
FormulaC30H47N3O10S
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassLipoxins [FA0304]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105], Amino fatty acids[FA0110]
PubChem CID9548805
InChIKeyCYCIJLWHNZKKBC-MTFYIJSJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C30H47N3O10S/c1-2-3-8-12-21(34)13-9-6-4-5-7-10-15-25(24(35)14-11-16-27(37)38)44-20-23(29(41)32-19-28(39)40)33-26(36)18-17-22(31)30(42)43/h4-7,9-10,13,15,21-25,34-35H,2-3,8,11-12,14,16-20,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b6-4-,7-5+,13-9+,15-10+/t21-,22-,23-,24-,25+/m0/s1
Click to highlight InChI
SMILES
C(/C=C/C=C/[C@@H](SC[C@@H](C(=O)NCC(O)=O)NC(CC[C@@H](C(O)=O)N)=O)[C@H](CCCC(O)=O)O)=C/C=C/[C@@H](O)CCCCC
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms44Rings0Aromatic Rings0Rotatable Bonds25
 van der Waals
Molecular Volume
643.21Topological Polar
Surface Area
236.58Hydrogen
Bond Donors
8Hydrogen
Bond Acceptors
10
 logP3.75Molar
Refractivity
171.41