Bovine Metabolome Database: Showing structure for BMDB0001864 (2-Ketohexanoic acid)

159664
  -OEChem-09032120103D

19 18  0     0  0  0  0  0  0999 V2000
   -0.8267    1.5848   -0.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1438    0.5814    0.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2608   -1.5356   -0.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906    0.2888   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9193   -0.6191   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3980   -0.5249   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2074    0.1876    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245    0.3629   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1594   -0.3259    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7209    0.9298   -0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7084    0.9574    0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9214   -1.2671   -0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8829   -1.2713    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3530   -1.1576   -0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654   -1.1638    0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2510    0.8212    0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2907    0.8298   -0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0734   -0.4814    0.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0325    0.1661    0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  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  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
159664

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
7
12
9
14
6
11
16
4
2
8
15
3
5
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.57
19 0.5
2 -0.65
3 -0.57
6 0.06
8 0.51
9 0.72

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 7 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>
2

> <PUBCHEM_CONFORMER_ID>
00026FB000000001

> <PUBCHEM_MMFF94_ENERGY>
5.1747

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.441

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18342448283459951866
11062470 55 17676206866346301012
12897270 3 18410572877266238078
12932764 1 17458051669078487028
14325111 11 18410855452013084806
20201158 50 18272933808393720990
20871998 184 18202005468674584559
23552423 10 18187646963248331070

> <PUBCHEM_SHAPE_MULTIPOLES>
167.61
6.16
1.17
0.58
4.27
0.02
0
-0.27
0.09
-0.65
-0.01
0.07
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
312.967

> <PUBCHEM_SHAPE_VOLUME>
104.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0001864 (2-Ketohexanoic acid)

Structure for BMDB0001864 (2-Ketohexanoic acid)