Bovine Metabolome Database: Showing structure for BMDB0096084 (1,2,3-Trihydroxybenzene)

1057
  -OEChem-09042100593D

15 15  0     0  0  0  0  0  0999 V2000
    0.0003   -2.1481    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3943   -0.7571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3945   -0.7565    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -0.7846   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079   -0.0874   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -0.0869   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082    1.3075    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078    1.3080   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    2.0051    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1421    1.8633    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1452    1.8575    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005    3.0912    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9230   -2.4551    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1222   -0.1119    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2069   -1.7113    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1057

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
11

> <PUBCHEM_CONFORMER_ID>
0000042100000001

> <PUBCHEM_MMFF94_ENERGY>
19.6229

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.307

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17775567541509401623
18185500 45 18266458706965723557
21040471 1 17978510067889456421
23552423 10 18045231431540091342
241688 4 18410575054598600513
2748010 2 18410289215940456621
29004967 10 18190744321990323041
5084963 1 18202283601897245618

> <PUBCHEM_SHAPE_MULTIPOLES>
167.61
2.31
2.06
0.58
0
0.09
0
-0.5
0
0
0
0
0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
353.616

> <PUBCHEM_SHAPE_VOLUME>
94.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0096084 (1,2,3-Trihydroxybenzene)

Structure for BMDB0096084 (1,2,3-Trihydroxybenzene)