Structure database (LMSD)

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LM IDLMFA03020021
Common Name11-trans-LTD4
Systematic Name5S-hydroxy-6R-(S-cysteinylglycinyl)-7E,9E,11E14Z-eicosatetraenoic acid
Synonyms11-trans-Leukotriene 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 IDXPR3302
PubChem CID5283135
InChIKeyYEESKJGWJFYOOK-KJGJJCHRSA-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
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