Livestock Metabolome Database: Showing structure for LMDB00841 (2,5-Dihydroxypyrazine)

23368901
  -OEChem-10111910563D

12 12  0     0  0  0  0  0  0999 V2000
    2.7050    0.0194    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505   -0.0581    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6957    1.2082   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6889   -1.2079    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6694    1.1812   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3232    0.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4346    0.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6057   -1.2037   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601    2.1464   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1645    2.1088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1736   -2.1475   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128    0.9421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23368901

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.53
10 0.37
11 0.06
12 0.45
2 -0.57
3 -0.54
4 -0.62
5 -0.04
6 0.25
7 0.63
8 0.39
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 acceptor
1 3 donor
1 4 acceptor
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
016494C500000001

> <PUBCHEM_MMFF94_ENERGY>
15.0581

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410577292471441452
18185500 45 18411415128811075471
20096714 4 18338797926283150987
21040471 1 18338799030052744833
23552423 10 18045228145832107062
29004967 10 18333739004653908913

> <PUBCHEM_SHAPE_MULTIPOLES>
142.94
2.82
1.3
0.57
0.05
0.02
0
0
0
0.01
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
295.734

> <PUBCHEM_SHAPE_VOLUME>
80.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for LMDB00841 (2,5-Dihydroxypyrazine)

Structure for LMDB00841 (2,5-Dihydroxypyrazine)