Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01050471
Common Name2,5-didehydro-D-gluconic acid
Systematic NameD-threo-hexo-2,5-diulosonic acid
Synonyms2,5-Dioxo-D-gluconic acid;2,5-didehydro-D-gluconic acid;2,5-diketo-D-gluconic
acid;D-threo-2,5-Hexodiulosonic acid
Exact Mass
192.0270 (neutral)    Calculate m/z:
FormulaC6H8O7
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHydroxy fatty acids [FA0105]
PubChem Compound ID (CID)102287
METABOLOMICS ID-
KEGG ID-
HMDB ID-
YMDB ID-
CHEBI ID18281
InChIKeyRXMWXENJQAINCC-DMTCNVIQSA-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/h3-4,7,9-10H,1H2,(H,12,13)/t3-,4+
/m1/s1
SMILESOC(=O)C(=O)[C@@H](O)[C@H](O)C(=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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