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
Curated
3D model of Trioxilin A3
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
Taxonomy Information
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
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