Structure Database (LMSD)
Common Name
5,6,18-triHEPE
Systematic Name
5,6,18-trihydroxy-7E,9E,11E,14Z,16Z-eicosapentaenoic acid
Synonyms
LM ID
LMFA03070042
Formula
Exact Mass
Calculate m/z
350.209325
Sum Composition
Status
Active
3D model of 5,6,18-triHEPE
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
JQFGUBLRJFEKMI-JBEGQGOPSA-N
InChi (Click to copy)
InChI=1S/C20H30O5/c1-2-17(21)13-10-8-6-4-3-5-7-9-11-14-18(22)19(23)15-12-16-20(24)25/h3,5-11,13-14,17-19,21-23H,2,4,12,15-16H2,1H3,(H,24,25)/b5-3+,8-6-,9-7+,13-10-,14-11+
SMILES (Click to copy)
C(CCCC(O)C(O)/C=C/C=C/C=C/C/C=C\C=C/C(O)CC)(=O)O
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Homo sapiens
(#9606)
Mammalia
(#40674)
Pro-resolving actions and stereoselective biosynthesis of 18S E-series resolvins in human leukocytes and murine inflammation.,
J Clin Invest, 2011
J Clin Invest, 2011
Pubmed ID:
21206090
DOI:
10.1172/JCI42545
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
25
Rings
0
Aromatic Rings
0
Rotatable Bonds
13
Van der Waals Molecular Volume
382.67
Topological Polar Surface Area
97.99
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
3.76
Molar Refractivity
101.65
Admin
Created at
-
Updated at
4th May 2021