Structure Database (LMSD)

Common Name
2,5-didehydro-D-gluconic acid
Systematic Name
D-threo-hexo-2,5-diulosonic acid
Synonyms
  • 2,5-Dioxo-D-gluconic acid
  • 2,5-didehydro-D-gluconic acid
  • 2,5-diketo-D-gluconic acid
  • D-threo-2,5-Hexodiulosonic acid
LM ID
LMFA01050471
Formula
C6H8O7
Exact Mass
Calculate m/z
192.027005
Sum Composition
FA 6:2;O5
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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)
RXMWXENJQAINCC-DMTCNVIQSA-N
InChi (Click to copy)
InChI=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
SMILES (Click to copy)
OC(C([C@H]([C@@H](C(CO)=O)O)O)=O)=O

Other Databases

KEGG ID
C02780
CHEBI ID
18281
PubChem CID
102287

Calculated Physicochemical Properties

Heavy Atoms 13
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 165.97
Topological Polar Surface Area 132.13
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP -2.22
Molar Refractivity 38.26

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Created at
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Updated at
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