Structure Database (LMSD)

O HO O OH HO O HO NH 2 S
Common Name
20-COOH-leukotriene E4
Systematic Name
(6Z,9Z,11E,13E,15R,16S)-15-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-16-hydroxyicosa-6,9,11,13-tetraenedioic acid
Synonyms
LM ID
LMFA03020060
Formula
C23H35NO7S
Exact Mass
Calculate m/z
469.213426
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)
HVLRBLGTGJGVCX-RHSCJZQUSA-N
InChi (Click to copy)
InChI=1S/C23H35NO7S/c24-18(23(30)31)17-32-20(19(25)13-12-16-22(28)29)14-10-8-6-4-2-1-3-5-7-9-11-15-21(26)27/h2-6,8,10,14,18-20,25H,1,7,9,11-13,15-17,24H2,(H,26,27)(H,28,29)(H,30,31)/b4-2-,5-3-,8-6+,14-10+/t18-,19+,20-/m1/s1
SMILES (Click to copy)
N[C@@H](C(=O)O)CS[C@@H]([C@H](CCCC(=O)O)O)/C=C/C=C/C=C\C/C=C\CCCCC(=O)O

References

Other Databases

HMDB ID
HMDB0012634
PubChem CID
53481508

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 0
Aromatic Rings 0
Rotatable Bonds 19
Van der Waals Molecular Volume 479.02
Topological Polar Surface Area 158.15
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 7
logP 4.52
Molar Refractivity 128.66

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Created at
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Updated at
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