Bovine Metabolome Database: Showing structure for BMDB0002467 (A-Ketoglutaric acid oxime)

13012726
  -OEChem-09032120293D

18 17  0     0  0  0  0  0  0999 V2000
    3.5196   -0.4634    0.9457 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731   -0.1363   -1.2326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6816   -1.1021   -1.0797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9507   -1.6366    1.0339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9699    2.5331    0.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7919    1.4158    0.3480 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2025    0.2243   -0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326   -0.0377    0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1913    0.3405   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6393   -0.2090   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9818   -0.9285    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2135   -0.5967   -1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4568    1.1306   -1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9656   -0.9492    1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367    0.7982    1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4342   -0.5770    0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2200   -1.9219   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5419    3.2448    0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13012726

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
18
24
29
26
21
31
12
33
27
2
6
30
5
28
19
16
32
10
8
4
25
3
23
9
20
7
17
22
14
13
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.65
10 0.66
11 0.72
16 0.5
17 0.5
18 0.4
2 -0.57
3 -0.65
4 -0.57
5 -0.34
6 -0.51
7 0.06
8 0.06
9 0.39

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 anion
1 6 acceptor
3 1 2 10 anion
3 3 4 11 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00C68EF600000001

> <PUBCHEM_MMFF94_ENERGY>
16.0865

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.71

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18201715184687768272
12716758 59 18126572219272594800
12932741 1 17560802074566438052
12932764 1 17775010068098419854
20711985 344 18339068311902463841
20715346 28 17418371368464012644
20871998 184 18272097075886977975
21524375 3 17763465015439141537
3248919 1 18259985955396897398
369184 2 15123790677864299487
8030462 33 18334013882777292966
81228 2 18411985719648823889

> <PUBCHEM_SHAPE_MULTIPOLES>
192.05
4.85
1.65
1
3.68
0.99
-0.11
-1.55
-0.08
-1.53
0.29
0.2
-0.25
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
371.06

> <PUBCHEM_SHAPE_VOLUME>
114.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0002467 (A-Ketoglutaric acid oxime)

Structure for BMDB0002467 (A-Ketoglutaric acid oxime)