Bovine Metabolome Database: Showing structure for BMDB0010717 (3-Oxohexanoic acid)

439658
  -OEChem-09032123593D

19 18  0     0  0  0  0  0  0999 V2000
    0.1928   -1.3468   -0.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3082    1.0032    0.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4875   -1.1114   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6126    0.6032   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8207   -0.3290    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2724   -0.1201   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9504    0.7795    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1428    0.4255    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2952    0.0959    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6534    1.2056   -0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356    1.2812    0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7706   -0.9440    0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916   -1.0217   -0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8919    1.3952    0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9003    1.4176   -0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402    1.0204   -0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9811   -0.2767    0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2201    1.0992    0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1876    0.5684    0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439658

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
31
42
41
53
30
36
19
32
48
3
17
52
7
6
44
2
33
43
5
50
40
10
22
13
24
14
18
45
25
28
46
20
39
37
9
49
51
12
8
29
4
35
21
23
47
38
26
16
27
11
34
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
19 0.5
2 -0.65
3 -0.57
4 0.06
6 0.45
7 0.12
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 7 anion
1 8 hydrophobe
3 2 3 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
0006B56A00000001

> <PUBCHEM_MMFF94_ENERGY>
2.9673

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.772

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18187083944781343188
12932764 1 17022892463079932156
14325111 11 18410855464723802948
14390081 3 18343580720402159281
23235685 24 18410288094964275400
23402655 69 18198328586439088485
29004967 10 16056887935163272222
3248919 1 14189576368391262716
5460574 1 9295289443518910404

> <PUBCHEM_SHAPE_MULTIPOLES>
167.61
6.22
1.09
0.58
2.77
0.18
0
-0.98
-0.04
-0.45
0
0.07
-0.02
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
310.833

> <PUBCHEM_SHAPE_VOLUME>
104.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0010717 (3-Oxohexanoic acid)

Structure for BMDB0010717 (3-Oxohexanoic acid)