Structure Database (LMSD)

Common Name
20-carboxyleukotriene E4
Systematic Name
6R-(S-cysteinyl)-(5S)-hydroxy-(7E,9E,11Z,14Z)-eicosatetraenedioic acid
Synonyms
  • 20-carboxy-LTE4
LM ID
LMFA03020080
Formula
C23H35NO7S
Exact Mass
Calculate m/z
469.213426
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Leukotriene E4 elimination and metabolism in normal human subjects.,
J Biol Chem, 1990
Pubmed ID: 2174886

String Representations

InChiKey (Click to copy)
HVLRBLGTGJGVCX-SKJZCNKWSA-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+/m0/s1
SMILES (Click to copy)
C(CCC[C@H](O)[C@H](SC[C@H](N)C(=O)O)/C=C/C=C/C=C\C/C=C\CCCCC(=O)O)(=O)O

Other Databases

CHEBI ID
134517
PubChem CID
101648047

Calculated Physicochemical Properties

Heavy Atoms 32
Rings
Aromatic Rings
Rotatable Bonds 19
Van der Waals Molecular Volume 479.02
Topological Polar Surface Area 158.15
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 8
logP 4.52
Molar Refractivity 128.66

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Created at
20th Jan 2022
Updated at
20th Jan 2022