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
Status
Active
Exact Mass
Calculate m/z
226.12051
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

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

References

Other Databases

CHEBI ID
PubChem CID

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

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Created at
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Updated at
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