Structure Database (LMSD)

N H NH 2 O O OH O OH OH S
Common Name
11-trans-LTD4
Systematic Name
5S-hydroxy-6R-(S-cysteinylglycinyl)-7E,9E,11E14Z-eicosatetraenoic acid
Synonyms
  • 11-trans-Leukotriene D4
LM ID
LMFA03020021
Formula
C25H40N2O6S
Exact Mass
Calculate m/z
496.26071
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Leukotrienes [FA0302]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]
Amino fatty acids [FA0110]

String Representations

InChiKey (Click to copy)
YEESKJGWJFYOOK-KJGJJCHRSA-N
InChi (Click to copy)
InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)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
SMILES (Click to copy)
C(/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

References

Other Databases

CHEBI ID
140493
LIPIDBANK ID
XPR3302
PubChem CID
5283135

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 0
Aromatic Rings 0
Rotatable Bonds 20
Van der Waals Molecular Volume 515.83
Topological Polar Surface Area 149.95
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 4.86
Molar Refractivity 140.20

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Created at
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Updated at
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