Bovine Metabolome Database: Showing structure for BMDB0000008 (2-Hydroxybutyric acid)

440864
  -OEChem-10081921033D

15 14  0     1  0  0  0  0  0999 V2000
    0.5008    1.5678   -0.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5044   -1.4038   -0.2513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9812    0.7088    0.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437   -0.6420    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2386    0.1889   -0.4127 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6994   -0.3188    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1970   -0.1010   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707   -1.7098    0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0853   -0.4748    1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3455   -0.0007   -1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646   -0.9725    0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9433    0.7167    0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9073   -0.4693   -0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676    1.7396    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4281   -1.6109    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440864

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
8
6
3
4
7
1
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
14 0.4
15 0.5
2 -0.65
3 -0.57
5 0.34
7 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 6 hydrophobe
3 2 3 7 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0006BA2000000002

> <PUBCHEM_MMFF94_ENERGY>
1.0964

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.51

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 10447926187324959526
16714656 1 18338519621134697158
18185500 45 18334853913702699538
20096714 4 18410581716235151649
21040471 1 18197785405465327397
24536 1 18270667783479364415
29004967 10 16226055452865481360
5460574 1 9511455624093919474

> <PUBCHEM_SHAPE_MULTIPOLES>
126.45
2.99
1.23
0.66
1.15
0.14
0
-0.41
0.28
-0.27
-0.08
0
-0.01
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
231.044

> <PUBCHEM_SHAPE_VOLUME>
80.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0000008 (2-Hydroxybutyric acid)

Structure for BMDB0000008 (2-Hydroxybutyric acid)