Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01060195
Common Namediketo-gulonic acid
Systematic Name2,3-dioxo-4R,5S,6-trihydroxy-hexanoic acid
Synonyms-
Exact Mass
192.0270 (neutral)    Calculate m/z:
FormulaC6H8O7
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassOxo fatty acids [FA0106]
PubChem Compound ID (CID)440390
METABOLOMICS ID-
KEGG ID-
HMDB IDHMDB05971
YMDB ID-
CHEBI ID-
InChIKeyGJQWCDSAOUMKSE-STHAYSLISA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)/t2-,3+/m0
/s1
SMILESOC(=O)C(=O)C(=O)[C@@H](O)[C@H](O)CO
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms13Rings0Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
165.97Topological Polar
Surface Area
132.13Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
7
 logP-2.22Molar
Refractivity
38.26    
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