Structure Database (LMSD)

Common Name
20-Hydroxy-leukotriene E4
Systematic Name
(5S,6R,7E,9E,11Z,14Z)-6-[(2-amino-2-carboxyethyl)sulfanyl]-5,20-dihydroxyicosa-7,9,11,14-tetraenoic acid
Synonyms
LM ID
LMFA03020062
Status
Active
Exact Mass
Calculate m/z
455.234161
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)
BJRMBXPQAMDCMG-QHZDNRHLSA-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(O)CCCC/C=C\C/C=C\C=C\C=C\[C@@H](SCC(N)C(O)=O)[C@@H](O)CCCC(O)=O

References

Other Databases

KEGG ID
HMDB ID
CHEBI ID
PubChem CID

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 6
logP 4.71
Molar Refractivity 128.60

Admin

Created at
-
Updated at
-