Bovine Metabolome Database: Showing structure for BMDB0003791 (3,4-Dihydroxyphenylacetaldehyde)

119219
  -OEChem-09032120433D

19 19  0     0  0  0  0  0  0999 V2000
   -2.1357    1.9181    0.0644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1461   -0.6324    0.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583    0.1681    1.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8308   -0.1224   -0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599    0.0566   -0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    0.9905   -0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237   -1.4023   -0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3355    0.8235   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426   -0.4563    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0130   -1.5692    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1988    0.2258    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6099   -0.8021   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724    0.9373   -1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911    1.9910   -0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604   -2.2772   -0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3948   -2.5719    0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2547    0.4009   -0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0253    1.6174    0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3180   -1.5830    0.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
119219

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
12
9
3
6
8
10
2
11
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 -0.15
11 0.45
14 0.15
15 0.15
16 0.15
17 0.06
18 0.45
19 0.45
2 -0.53
3 -0.57
4 -0.14
5 0.2
6 -0.15
7 -0.15
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 donor
1 3 acceptor
6 4 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
28

> <PUBCHEM_CONFORMER_ID>
0001D1B300000001

> <PUBCHEM_MMFF94_ENERGY>
21.583

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18412266167922174017
11769659 78 16153989178651416331
12932764 1 17775569727948546126
14325111 11 18410860923632582588
15310529 11 16515684497822754622
16945 1 18410862095974155039
20645464 45 17989205949679890070
20871998 184 18200038480832013631
21040471 1 18337682892590755062
22445834 79 17822280272036630706
23211744 41 17917714578065148622
23552423 10 18042418940662096966
2748010 2 18193570969033117503
369184 2 17846776317045086030
5084963 1 18200894910279698526
53812653 166 18272091543763599777

> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
4.38
1.5
0.9
1.49
0.09
0.11
0.41
1.13
-0.98
-0.06
0.61
0.01
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
434.848

> <PUBCHEM_SHAPE_VOLUME>
118.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0003791 (3,4-Dihydroxyphenylacetaldehyde)

Structure for BMDB0003791 (3,4-Dihydroxyphenylacetaldehyde)