Structure Database (LMSD)
Common Name
13S-HpODE
Systematic Name
13S-hydroperoxy-9Z,11E-octadecadienoic acid
Synonyms
- 13-HpODE
LM ID
LMFA02000034
Formula
Exact Mass
Calculate m/z
312.23006
Sum Composition
Status
Active
3D model of 13S-HpODE
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)
JDSRHVWSAMTSSN-IRQZEAMPSA-N
InChi (Click to copy)
InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/b9-7-,15-12+/t17-/m0/s1
SMILES (Click to copy)
C(CCCCCCC/C=C\C=C\[C@@H](OO)CCCCC)(=O)O
References
Other Databases
KEGG ID
HMDB ID
CHEBI ID
PubChem CID
SwissLipids ID
PDB ID
Calculated Physicochemical Properties
Heavy Atoms
22
Rings
0
Aromatic Rings
0
Rotatable Bonds
15
Van der Waals Molecular Volume
347.20
Topological Polar Surface Area
66.76
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
5.81
Molar Refractivity
90.25
Reactions
Filter by species:
ⓘ
Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
Click on an edge to display the reaction(s).
Admin
Created at
-
Updated at
-