Structure Database (LMSD)

NH 2 O N H OH O HO OH O S
Common Name
Leukotriene D5
Systematic Name
(5R,6S,7E,9E,11Z,14Z,17Z)-6-{[(2R)-2-amino-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid
Synonyms
LM ID
LMFA03020073
Formula
C25H38N2O6S
Exact Mass
Calculate m/z
494.24506
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)
RWLDHKGRPLNPBN-DSJHTHEWSA-N
InChi (Click to copy)
InChI=1S/C25H38N2O6S/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/h3-4,6-7,9-13,16,20-22,28H,2,5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b4-3-,7-6-,10-9-,12-11+,16-13+/t20-,21+,22-/m0/s1
SMILES (Click to copy)
CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H]([C@@H](CCCC(=O)O)O)SC[C@@H](C(NCC(=O)O)=O)N

References

Other Databases

HMDB ID
HMDB0012994
CHEBI ID
175815
PubChem CID
53481571

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 0
Aromatic Rings 0
Rotatable Bonds 19
Van der Waals Molecular Volume 513.19
Topological Polar Surface Area 149.95
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 4.63
Molar Refractivity 140.10

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Created at
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Updated at
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