Livestock Metabolome Database: Showing structure for LMDB00217 (Malonic acid)

867
  -OEChem-03112022143D

11 10  0     0  0  0  0  0  0999 V2000
    2.3669    0.8008    0.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3647    0.8055    0.0057 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3137   -1.2182    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3258   -1.2144    0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055    0.8153   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701    0.0037   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657    0.0073   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066    1.4400    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052    1.4393   -0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981    0.2799    0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1954    0.2836    0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
867

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
10 0.5
11 0.5
2 -0.65
3 -0.57
4 -0.57
5 0.12
6 0.66
7 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 anion
3 1 3 6 anion
3 2 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>
1

> <PUBCHEM_CONFORMER_ID>
0000036300000001

> <PUBCHEM_MMFF94_ENERGY>
3.9917

> <PUBCHEM_FEATURE_SELFOVERLAP>
36.184

> <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18201434804769897896
20096714 4 18410576167010668281
21040471 1 18410575071799328013
23552423 10 18261115157854087214
24536 1 18338503196974015879
29004967 10 17822301175146633336
5460574 1 9223232944555328577

> <PUBCHEM_SHAPE_MULTIPOLES>
120.58
2.9
1.19
0.56
0
0.25
0
-0.5
0.01
0
0
0
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
228.241

> <PUBCHEM_SHAPE_VOLUME>
74

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for LMDB00217 (Malonic acid)

Structure for LMDB00217 (Malonic acid)