Structure Database (LMSD)

Common Name
Leukotriene E3
Systematic Name
(5S,6R,7E,9E,11Z)-6-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-5-hydroxyicosa-7,9,11-trienoic acid
Synonyms
  • 14,15-Dihydro-LTE4, LTE3
LM ID
LMFA03020074
Formula
C23H39NO5S
Exact Mass
Calculate m/z
441.254896
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)
Formation of leukotrienes E3, E4 and E5 in rat basophilic leukemia cells.,
Eur J Biochem, 1981
Pubmed ID: 6273168

String Representations

InChiKey (Click to copy)
KRTWHKZMWCZCIK-VRZYSOTLSA-N
InChi (Click to copy)
InChI=1S/C23H39NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h9-13,16,19-21,25H,2-8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1
SMILES (Click to copy)
OC([C@H](CS[C@H](/C=C/C=C/C=C\CCCCCCCC)[C@@H](O)CCCC(=O)O)N)=O

Other Databases

HMDB ID
HMDB0002355
CHEBI ID
74018
PubChem CID
6440643

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 0
Aromatic Rings 0
Rotatable Bonds 19
Van der Waals Molecular Volume 466.72
Topological Polar Surface Area 120.85
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 5.68
Molar Refractivity 126.79

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Created at
-
Updated at
20th Jan 2022