Structure Database (LMSD)
Common Name
12-oxo-PDA-Ile
Systematic Name
N-(1S,2S)-3-oxo-2-(2'Z-pentenyl)cyclopent-4-eneoctanyl isoleucine
Synonyms
- (cis)-(+)-OPDA-Ile
- N-12-oxo-phytodienyl isoleucine
3D model of 12-oxo-PDA-Ile
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
String Representations
InChiKey (Click to copy)
PTOYKLKRHSDZSH-KWYIECQPSA-N
InChi (Click to copy)
InChI=1S/C24H39NO4/c1-4-6-10-14-20-19(16-17-21(20)26)13-11-8-7-9-12-15-22(27)25-23(24(28)29)18(3)5-2/h6,10,16-20,23H,4-5,7-9,11-15H2,1-3H3,(H,25,27)(H,28,29)/b10-6-/t18-,19-,20-,23-/m0/s1
SMILES (Click to copy)
C(CCCCCCC(=O)N[C@@H]([C@H](CC)C)C(O)=O)[C@H]1C=CC(=O)[C@H]1C/C=C\CC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
29
Rings
1
Aromatic Rings
0
Rotatable Bonds
15
Van der Waals Molecular Volume
444.36
Topological Polar Surface Area
83.47
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
5
logP
5.35
Molar Refractivity
117.03
Admin
Created at
13th Aug 2020
Updated at
28th Jan 2021