Structure Database (LMSD)

Common Name
16-carboxy-17,18,19,20-tetranor-leukotriene E3
Systematic Name
(5Z,7E,9E,11R,12S)-11-(L-cystein-S-yl)-12-hydroxyhexadeca-5,7,9-trienedioic acid;(5Z,7E,9E,11R,12S)-11-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-12-hydroxyhexadeca-5,7,9-trienedioic acid
Synonyms
  • 15-carboxy-14,15-dihydro-16,17,18,19,20-pentanor-leukotriene E4
  • 16-carboxy-14,15-dihydro-17,18,19,20-tetranor-LTE4
  • 16-carboxy-14,15-dihydro-17,18,19,20-tetranor-leukotriene E4
LM ID
LMFA03020054
Formula
C19H29NO7S
Exact Mass
Calculate m/z
415.166476
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
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)
LDJCPGIDJQSRGG-XFJBKEMKSA-N
InChi (Click to copy)
InChI=1S/C19H29NO7S/c20-14(19(26)27)13-28-16(15(21)9-8-12-18(24)25)10-6-4-2-1-3-5-7-11-17(22)23/h1-4,6,10,14-16,21H,5,7-9,11-13,20H2,(H,22,23)(H,24,25)(H,26,27)/b3-1-,4-2+,10-6+/t14-,15-,16+/m0/s1
SMILES (Click to copy)
C(CCC(=O)O)/C=C\C=C\C=C\[C@@H](SC[C@@H](C(O)=O)N)[C@H](CCCC(O)=O)O

Other Databases

CHEBI ID
74014
PubChem CID
6443958

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 0
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 412.46
Topological Polar Surface Area 158.15
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 8
logP 3.18
Molar Refractivity 110.28

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Created at
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Updated at
20th Jan 2022