Structure Database (LMSD)
Common Name
Tuberonic acid
Systematic Name
(1R,2S)-3-oxo-2-(5'-hydroxy-2'Z-pentenyl)-cyclopentaneacetic acid
Synonyms
LM ID
LMFA02020007
Formula
Exact Mass
Calculate m/z
226.12051
Sum Composition
Status
Active
3D model of Tuberonic acid
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)
RZGFUGXQKMEMOO-SZXTZRQCSA-N
InChi (Click to copy)
InChI=1S/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/b2-1-/t9-,10+/m1/s1
SMILES (Click to copy)
C(C[C@@H]1[C@H](C/C=C\CCO)C(=O)CC1)(=O)O
References
Calculated Physicochemical Properties
Heavy Atoms
16
Rings
1
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
231.04
Topological Polar Surface Area
74.60
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
1.67
Molar Refractivity
59.42
Admin
Created at
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Updated at
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