Bovine Metabolome Database: Showing structure for BMDB0001368 (3-Mercaptopyruvic acid)

98
  -OEChem-03112023013D

11 10  0     0  0  0  0  0  0999 V2000
    2.9238   -0.0919    0.0091 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785    1.4622    0.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0521    0.8232   -0.0056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5043   -1.4048    0.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2675   -0.8163   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2055    0.2524   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2189   -0.2249   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498   -1.4546    0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1600   -1.4149   -0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8256    0.5688   -1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9939    0.5496    0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
98

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.41
10 0.18
11 0.5
2 -0.57
3 -0.65
4 -0.57
5 0.29
6 0.51
7 0.72

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 7 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
0000006200000001

> <PUBCHEM_MMFF94_ENERGY>
9.2

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.368

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18341037623274609338
139733 1 9223232944491914630
14390081 3 18273208686437756704
16714656 1 18338518534444648244
21040471 1 18266459802134937261
23552423 10 18260271815566995646
29004967 10 18341617027094825586
5460574 1 9223227451292046566

> <PUBCHEM_SHAPE_MULTIPOLES>
130.3
3.38
1.25
0.59
1.72
0.04
0
-0.18
0.01
-0.34
0.01
0.09
-0.01
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
237.081

> <PUBCHEM_SHAPE_VOLUME>
83.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0001368 (3-Mercaptopyruvic acid)

Structure for BMDB0001368 (3-Mercaptopyruvic acid)