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
Classification
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
Other Databases
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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