Bovine Metabolome Database: Showing structure for BMDB0004058 (5,6-Dihydroxyindole)

114683
  -OEChem-03122000393D

18 19  0     0  0  0  0  0  0999 V2000
   -2.7131    1.3832   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7174   -1.3837   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1650    1.1115   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8573    0.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8845   -0.7156    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353    1.4129    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3370   -1.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528   -1.1065    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5345    0.6950    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5379   -0.6986    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0156    0.0386   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3278    2.4982   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3388   -2.5043   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543    2.0798   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6390   -2.1165    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0864    0.1851   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4432    0.7400   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301   -2.3381   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
114683

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 0.08
11 -0.3
12 0.15
13 0.15
14 0.27
15 0.15
16 0.15
17 0.45
18 0.45
2 -0.53
3 0.03
4 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 donor
1 3 cation
1 3 donor
5 3 4 5 8 11 rings
6 4 5 6 7 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>
23

> <PUBCHEM_CONFORMER_ID>
0001BFFB00000001

> <PUBCHEM_MMFF94_ENERGY>
18.4035

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.542

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339913917753150570
11206711 2 18409165545311194269
12423570 1 12036033247349306088
12897270 3 18410854377901956838
12932764 1 17458904842872792764
13380535 76 18339637816018072751
14325111 11 18410573981057093312
16945 1 18194683665962383588
193761 8 15672386906411562594
19973954 147 18411139142844780084
20871998 184 18201722881264219559
21040471 1 18410855451786192516
21501502 16 18409729560274073198
23235685 24 18340199670406725824
23402655 69 18197200478871628477
23552423 10 18260832596329642006
23559900 14 18270966744423374454
241688 4 18408321085858014273
2748010 2 18411136935120696876
369184 2 18410854352047717994
5084963 1 18272373104602609650
528886 8 18339073800575028544

> <PUBCHEM_SHAPE_MULTIPOLES>
209.66
3.99
1.65
0.59
0.24
0.02
0
0.02
0
-0.53
0
0.03
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
465.769

> <PUBCHEM_SHAPE_VOLUME>
113.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0004058 (5,6-Dihydroxyindole)

Structure for BMDB0004058 (5,6-Dihydroxyindole)