Structure Database (LMSD)

Common Name
12-Oxo-20-carboxy-leukotriene B4
Systematic Name
(5R,6Z,8E,10E,14Z)-5-hydroxy-12-oxoicosa-6,8,10,14-tetraenedioic acid
Synonyms
LM ID
LMFA03020047
Status
Active
Exact Mass
Calculate m/z
364.18859
Formula
Abbrev


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)
VLMCDTMNMDDMLC-NZXMSVEXSA-N
InChi (Click to copy)
InChI=1S/C20H28O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,18,22H,1,3,9-11,14-16H2,(H,23,24)(H,25,26)/b5-4+,6-2-,12-7+,13-8-/t18-/m0/s1
SMILES (Click to copy)
O[C@@H](/C=C\C=C\C=C\C(C/C=C\CCCCC(=O)O)=O)CCCC(=O)O

References

Other Databases

HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 388.82
Topological Polar Surface Area 111.90
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 3.72
Molar Refractivity 100.29

Admin

Created at
-
Updated at
-