Structure Database (LMSD)

Common Name
16-carboxy-Delta(13)-17,18,19,20-tetranor-leukotriene E4
Systematic Name
(5Z,7E,9E,11R,12S)-11-(L-cystein-S-yl)-12-hydroxyhexadeca-3,5,7,9-tetraenedioic acid;(5Z,7E,9E,11R,12S)-11-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-12-hydroxyhexadeca-3,5,7,9-tetraenedioic acid
Synonyms
  • 16-carboxy-Delta(13)-17,18,19,20-tetranor-LTE4
  • Delta(13)-16-carboxy-tetranor-LTE4
LM ID
LMFA03020055
Status
Active
Exact Mass
Calculate m/z
413.150826
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
MAFGRSDWXFSHMK-GHPSTRGMSA-N
InChi (Click to copy)
InChI=1S/C19H27NO7S/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/h1-7,10,14-16,21H,8-9,11-13,20H2,(H,22,23)(H,24,25)(H,26,27)/b3-1-,4-2+,7-5?,10-6+/t14-,15-,16+/m0/s1
SMILES (Click to copy)
C(=C([H])CC(O)=O)/C=C\C=C\C=C\[C@@H](SC[C@@H](C(O)=O)N)[C@H](CCCC(O)=O)O

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

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 409.82
Topological Polar Surface Area 158.15
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 8
logP 2.96
Molar Refractivity 110.19

Admin

Created at
-
Updated at
20th Jan 2022