Structure Database (LMSD)
Common Name
Trioxilin A3
Systematic Name
8,11R,12S-trihydroxy-5Z,9E,14Z-eicosatrienoic acid
Synonyms
LM ID
LMFA03090002
Formula
Exact Mass
Calculate m/z
354.240625
Sum Composition
Status
Active
3D model of Trioxilin A3
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)
WPLPEZUSILBTGP-CIQDQOFUSA-N
InChi (Click to copy)
InChI=1S/C20H34O5/c1-2-3-4-5-6-10-13-18(22)19(23)16-15-17(21)12-9-7-8-11-14-20(24)25/h6-7,9-10,15-19,21-23H,2-5,8,11-14H2,1H3,(H,24,25)/b9-7-,10-6-,16-15+/t17?,18-,19+/m0/s1
SMILES (Click to copy)
C(=C/CC(O)/C=C/[C@@H](O)[C@@H](O)C/C=C\CCCCC)/CCCC(O)=O
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Rattus norvegicus
(#10116)
Mammalia
(#40674)
Arachidonic acid epoxides. Isolation and structure of two hydroxy epoxide intermediates in the formation of 8,11,12- and 10,11,12-trihydroxyeicosatrienoic acids.,
J Biol Chem, 1983
J Biol Chem, 1983
Pubmed ID:
6406490
Other Databases
KEGG ID
HMDB ID
CHEBI ID
LIPIDBANK ID
XPR5011
PubChem CID
SwissLipids ID
Calculated Physicochemical Properties
Heavy Atoms
25
Rings
0
Aromatic Rings
0
Rotatable Bonds
15
Van der Waals Molecular Volume
387.95
Topological Polar Surface Area
97.99
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
4.21
Molar Refractivity
101.84
Admin
Created at
-
Updated at
3rd Apr 2023