
 2-ketoglutaric acid

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.2247    0.2815    0.1304 C   0  0  0  0  0
    0.7325    1.7183    0.0012 C   0  0  0  0  0
    1.4070    2.6163    1.0023 C   0  0  0  0  0
    2.1165    2.2717    1.9325 O   0  0  0  0  0
    1.1083    3.9132    0.8009 O   0  0  0  0  0
    2.6482    0.1255   -0.3588 C   0  0  0  0  0
    3.2676    0.9981   -0.9551 O   0  0  0  0  0
    3.2722   -1.2567   -0.1077 C   0  0  0  0  0
    2.6631   -2.1917    0.3750 O   0  0  0  0  0
    4.5498   -1.3474   -0.4881 O   0  0  0  0  0
    1.1697   -0.0527    1.1723 H   0  0  0  0  0
    0.5930   -0.3723   -0.4809 H   0  0  0  0  0
   -0.3443    1.7508    0.1994 H   0  0  0  0  0
    0.9192    2.1050   -1.0064 H   0  0  0  0  0
    1.6113    4.3887    1.4949 H   0  0  0  0  0
    4.8179   -2.2653   -0.2830 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 11  1  0  0  0
  1 12  1  0  0  0
  2  3  1  0  0  0
  2 13  1  0  0  0
  2 14  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5 15  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 16  1  0  0  0
M  END

>  <Chemical Name>
2-ketoglutaric acid

>  <PubChem CID>
51

>  <Formula>
C5H6O5

>  <Molecular Weight>
146.098000

>  <IUPAC Name>
2-oxopentanedioic acid

>  <XlogP>
-0.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C(CC(=O)O)C(=O)C(=O)O

>  <Isomeric SMILES>
C(CC(=O)O)C(=O)C(=O)O

>  <InChI Std. ID>
InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)

>  <InChI Key>
KPGXRSRHYNQIFN-UHFFFAOYSA-N

