Structure database (LMSD)
Return to Databases Overview

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA05000654
Common NameD-tagaturonic acid
Systematic NameD-arabino-hex-5-ulosonic acid
Synonyms-
Exact Mass
194.0427 (neutral)    Calculate m/z:
FormulaC6H10O7
CategoryFatty Acyls [FA]
Main ClassFatty alcohols [FA05]
Sub Class-
AbbrevFOH 6:2;O6
PubChem CID5460675
CHEBI ID21099
InChIKeyIZSRJDGCGRAUAR-WDCZJNDASA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/t3-,4-,5+/m1/s1
Click to highlight InChI
SMILES
C(O)C(=O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms13Rings0Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume		168.61Topological Polar
Surface Area		135.29Hydrogen
Bond Donors		5Hydrogen
Bond Acceptors		7
 logP-2.14Molar
Refractivity		39.77