Structure database (LMSD)

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LM IDLMFA03020006
Common NameLTD4 (W)
Systematic Name5S-hydroxy-6R-(S-cysteinylglycinyl)-7E,9E,11E,14Z-eicosatetraenoic acid
SynonymsLeukotriene D4
Exact Mass
496.2607 (neutral)    Calculate m/z:
FormulaC25H40N2O6S
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassLeukotrienes [FA0302]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105], Amino fatty acids[FA0110]
LIPIDBANK IDXPR3301
PubChem CID5280878
KEGG IDC05951
HMDB IDHMDB0003080
CHEBI ID28666
SWISSLIPIDS IDSLM:000500466
InChIKeyYEESKJGWJFYOOK-IJHYULJSSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)3
0)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2
,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1
SMILESC(/C/C=C\CCCCC)=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O
MS SpectraView MoNA MS spectra     
Ion mobilityView Ion mobility data
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms34Rings0Aromatic Rings0Rotatable Bonds20
 van der Waals
Molecular Volume
515.83Topological Polar
Surface Area
149.95Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
6
 logP4.86Molar
Refractivity
140.20