Bovine Metabolome Database: Showing structure for BMDB0004062 (Gentisate aldehyde)

70949
  -OEChem-09032120463D

16 16  0     0  0  0  0  0  0999 V2000
    1.5660    2.0842    0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6926   -1.4177    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3681   -1.9046    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7471   -0.1705   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5236    1.2062   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3336   -1.0525   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -0.5576   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7805    1.7011   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8612    0.8192    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1007   -0.7079   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1705   -2.1277   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9696    2.7714    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8748    1.2107    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9222    0.0278   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    2.9920    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3563   -2.3303    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70949

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.53
10 0.42
11 0.15
12 0.15
13 0.15
14 0.06
15 0.45
16 0.45
2 -0.53
3 -0.57
4 0.09
5 0.08
6 -0.15
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 donor
1 3 acceptor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0001152500000001

> <PUBCHEM_MMFF94_ENERGY>
23.4187

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
14128692 85 18411145722818976294
161256 15 18338239374328852573
16945 1 18341329981250158761
18185500 45 18191587454024425034
193761 8 18410575084821750213
20645477 70 18267015245251235047
20871998 184 18129375990950728046
21040471 1 17330264486146510049
23552423 10 18334017215307742412
241688 4 18336263457544776529
2748010 2 18410007758338612093
5084963 1 18273493468370499747

> <PUBCHEM_SHAPE_MULTIPOLES>
188.19
3.11
2.12
0.59
0.24
0.51
0
-1.46
0
0.29
0
-0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
397.388

> <PUBCHEM_SHAPE_VOLUME>
105.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0004062 (Gentisate aldehyde)

Structure for BMDB0004062 (Gentisate aldehyde)