Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01050486
Common Name2-Keto-3-deoxy-D-gluconic acid
Systematic Name(4R,5R)-4,5,6-trihydroxy-2-oxohexanoic acid
Synonyms-
Exact Mass
178.0477 (neutral)    Calculate m/z:
FormulaC6H10O6
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHydroxy fatty acids [FA0105]
PubChem Compound ID (CID)194024
KEGG IDC01216
HMDB IDHMDB01353
CHEBI ID17028
InChIKeyWPAMZTWLKIDIOP-NQXXGFSBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/t3-,5-
/m1/s1
SMILESOC(=O)C(=O)C[C@@H](O)[C@H](O)CO
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms12Rings0Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
159.82Topological Polar
Surface Area
115.06Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
6
 logP-1.40Molar
Refractivity
37.87    
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