Structure Database (LMSD)
Common Name
12-oxo-LTB4
Systematic Name
5S-hydroxy-12-keto-6Z,8E,10E,14Z-eicosatetraenoic acid
Synonyms
- 12-oxo-Leukotriene B4
LM ID
LMFA03020024
Formula
Exact Mass
Calculate m/z
334.21441
Sum Composition
Status
Active
3D model of 12-oxo-LTB4
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
String Representations
InChiKey (Click to copy)
SJVWVCVZWMJXOK-NOJHDUNKSA-N
InChi (Click to copy)
InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,19,22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t19-/m1/s1
SMILES (Click to copy)
C(C(=O)/C=C/C=C/C=C\[C@@H](O)CCCC(O)=O)/C=C\CCCCC
Other Databases
KEGG ID
HMDB ID
CHEBI ID
LIPIDBANK ID
XPR3111
PubChem CID
Cayman ID
Calculated Physicochemical Properties
Heavy Atoms
24
Rings
0
Aromatic Rings
0
Rotatable Bonds
14
Van der Waals Molecular Volume
373.88
Topological Polar Surface Area
74.60
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
4.65
Molar Refractivity
98.33
Admin
Created at
-
Updated at
21st Apr 2022