Structure Database (LMSD)

Common Name
20-hydroxy-LTE4
Systematic Name
5S,20-dihydroxy-6R-(S-cysteinyl),7E,9E,11Z,14Z-eicosatetraenoic acid
Synonyms
  • 20-hydroxy-Leukotriene E4
LM ID
LMFA03020025
Formula
C23H37NO6S
Exact Mass
Calculate m/z
455.234161
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]
Amino fatty acids [FA0110]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Rattus norvegicus (#10116)
Mammalia (#40674)
Omega-oxidation of cysteine-containing leukotrienes by rat-liver microsomes. Isolation and characterization of omega-hydroxy and omega-carboxy metabolites of leukotriene E4 and N-acetylleukotriene E4.,
Eur J Biochem, 1987
Pubmed ID: 2826163

String Representations

InChiKey (Click to copy)
BJRMBXPQAMDCMG-CMJQBAFXSA-N
InChi (Click to copy)
InChI=1S/C23H37NO6S/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/h2-5,7,9,11,15,19-21,25-26H,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\CCCCCO)=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)O)[C@@H](O)CCCC(O)=O

Other Databases

KEGG ID
C03577
HMDB ID
HMDB0012639
CHEBI ID
28700
PubChem CID
5280606

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 0
Aromatic Rings 0
Rotatable Bonds 19
Van der Waals Molecular Volume 472.87
Topological Polar Surface Area 141.08
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 7
logP 4.71
Molar Refractivity 128.60

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Created at
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Updated at
7th Dec 2022