Structure Database (LMSD)

Common Name
2-dehydro-3-deoxy-D-gluconic acid
Systematic Name
3-deoxy-D-erythro-hex-2-ulosonic acid
Synonyms
  • 3-Deoxy-2-oxo-D-gluconate
  • 3-deoxy-D-erythro-2-hexulosonic acid
LM ID
LMFA01050475
Formula
C6H10O6
Exact Mass
Calculate m/z
178.04774
Sum Composition
FA 6:1;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Hydroxy fatty acids [FA0105]
Oxo fatty acids [FA0106]

String Representations

InChiKey (Click to copy)
WPAMZTWLKIDIOP-WVZVXSGGSA-N
InChi (Click to copy)
InChI=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+/m0/s1
SMILES (Click to copy)
OC[C@@H](O)[C@@H](O)CC(=O)C(O)=O

References

Other Databases

KEGG ID
C00204
CHEBI ID
17032
PubChem CID
161227
PDB ID
KDG

Calculated Physicochemical Properties

Heavy Atoms 12
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 159.82
Topological Polar Surface Area 115.06
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP -1.40
Molar Refractivity 37.87

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Updated at
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