Structure Database (LMSD)
Common Name
9-hydroxy-traumatin
Systematic Name
9-hydroxy-12-oxo-10E-dodecenoic acid
Synonyms
LM ID
LMFA01050566
Formula
Exact Mass
Calculate m/z
228.13616
Sum Composition
Status
Active
3D model of 9-hydroxy-traumatin
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)
ADPDWAFVBDMZSV-SOFGYWHQSA-N
InChi (Click to copy)
InChI=1S/C12H20O4/c13-10-6-8-11(14)7-4-2-1-3-5-9-12(15)16/h6,8,10-11,14H,1-5,7,9H2,(H,15,16)/b8-6+
SMILES (Click to copy)
C(CCCCCCCC(O)/C=C/C([H])=O)(=O)O
References
Calculated Physicochemical Properties
Heavy Atoms
16
Rings
0
Aromatic Rings
0
Rotatable Bonds
10
Van der Waals Molecular Volume
243.40
Topological Polar Surface Area
74.60
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
2.20
Molar Refractivity
61.68
Admin
Created at
1st Jun 2020
Updated at
1st Jun 2020