Structure Database (LMSD)

O O NH 2 OH S OH OH O
Common Name
20-Oxo-leukotriene E4
Systematic Name
(5S,6R,7E,9E,11Z,14Z)-6-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-5-hydroxy-20-oxoicosa-7,9,11,14-tetraenoic acid
Synonyms
LM ID
LMFA03020065
Formula
C23H35NO6S
Exact Mass
Calculate m/z
453.218511
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)
DXFWBOQUFGDWDP-CMJQBAFXSA-N
InChi (Click to copy)
InChI=1S/C23H35NO6S/c24-19(23(29)30)18-31-21(20(26)14-13-16-22(27)28)15-11-9-7-5-3-1-2-4-6-8-10-12-17-25/h2-5,7,9,11,15,17,19-21,26H,1,6,8,10,12-14,16,18,24H2,(H,27,28)(H,29,30)/b4-2-,5-3-,9-7+,15-11+/t19-,20-,21+/m0/s1
SMILES (Click to copy)
C(/C/C=C\CCCCC=O)=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)O)[C@@H](O)CCCC(O)=O

References

Other Databases

HMDB ID
HMDB0012642
CHEBI ID
134513
PubChem CID
122164844

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 0
Aromatic Rings 0
Rotatable Bonds 19
Van der Waals Molecular Volume 470.23
Topological Polar Surface Area 137.92
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 4.63
Molar Refractivity 127.09

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Created at
-
Updated at
21st Jan 2022