Bovine Metabolome Database: Showing structure for BMDB0012182 (8-Hydroxypurine)

53481384
  -OEChem-09042100253D

16 17  0     1  0  0  0  0  0999 V2000
   -2.9363    0.0322   -0.7342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2068   -1.0394    0.4392 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9794    1.1447   -0.0658 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4048    1.3405    0.1527 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0147   -0.8013   -0.6848 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229   -0.6907    0.8811 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1796    0.8211    0.7374 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8416    0.0443   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565   -1.3925   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858    0.5411   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2806   -1.0494    1.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0186    1.2934    1.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6056   -1.9716    0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1967    2.0751   -0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9341   -2.4815   -0.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1017    0.9660   -0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53481384

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.6
13 0.37
14 0.37
15 0.06
16 0.06
2 -0.73
3 -0.73
4 -0.7
5 -0.66
6 0.36
7 0.55
8 0.69
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 donor
1 5 acceptor
3 4 5 10 cation
5 2 3 6 7 8 rings
6 4 5 6 7 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
3

> <PUBCHEM_CONFORMER_ID>
03300FA800000001

> <PUBCHEM_MMFF94_ENERGY>
28.2812

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.831

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16752690461250728042
12897270 3 18410858775879844303
14128692 85 17918272021881039318
16945 1 18410299098744256426
18185500 45 17688311187882403778
20653085 51 16371592352510224934
21040471 1 18188766266090694904
23552423 10 18265617576317926515
2748010 2 18050856816331779680
29004967 10 17846502547207952018
5084963 1 17240490169208152150

> <PUBCHEM_SHAPE_MULTIPOLES>
180
3.07
1.38
0.85
1.1
0.04
0.06
-0.11
-1.09
-0.4
0.09
0.01
0.04
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
385.243

> <PUBCHEM_SHAPE_VOLUME>
97.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0012182 (8-Hydroxypurine)

Structure for BMDB0012182 (8-Hydroxypurine)