Structure Database (LMSD)
Common Name
17S-HpDoTE
Systematic Name
17S-hydroperoxy-7Z,10Z,13Z,15E-docosatetraenoic acid
Synonyms
LM ID
LMFA04000115
Formula
Exact Mass
Calculate m/z
364.261361
Sum Composition
Status
Curated
3D model of 17S-HpDoTE
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Burkholderia thailandensis
(#57975)
Betaproteobacteria
(#28216)
Enzymatic synthesis of new hepoxilins and trioxilins from polyunsaturated fatty acids,
Green Chem, 2019
Green Chem, 2019
DOI:
10.1039/C9GC01031A
String Representations
InChiKey (Click to copy)
RJISEBZKZZPYBC-IZCUWNJCSA-N
InChi (Click to copy)
InChI=1S/C22H36O4/c1-2-3-15-18-21(26-25)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(23)24/h5-8,11,13,16,19,21,25H,2-4,9-10,12,14-15,17-18,20H2,1H3,(H,23,24)/b7-5-,8-6-,13-11-,19-16+/t21-/m0/s1
SMILES (Click to copy)
C(CCCCC/C=C\C/C=C\C/C=C\C=C\[C@@H](OO)CCCCC)(=O)O
Calculated Physicochemical Properties
Heavy Atoms
26
Rings
Aromatic Rings
Rotatable Bonds
17
Van der Waals Molecular Volume
411.12
Topological Polar Surface Area
66.76
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
6.92
Molar Refractivity
108.53
Admin
Created at
27th Mar 2025
Updated at
27th Mar 2025