Bovine Metabolome Database: Showing structure for BMDB0000403 (2-Hydroxyadenine)

76900
  -OEChem-09232116223D

16 17  0     0  0  0  0  0  0999 V2000
   -2.9588   -1.0065   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    0.6372    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627    0.7971   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655   -1.5710   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119   -1.4457    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1782    2.7476   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416    0.5630    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3094    1.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496   -0.8929    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5738   -0.6322   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8009   -0.5842    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6073    1.5049   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3623    1.4237   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6645   -0.7667   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412    3.1712    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0096    3.3244    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
76900

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.44
11 0.84
12 0.4
13 0.37
14 0.06
15 0.4
16 0.4
2 -0.55
3 -0.54
4 -0.66
5 -0.66
6 -0.9
7 0.11
8 0.21
9 0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 donor
1 3 donor
1 5 donor
1 6 cation
1 6 donor
3 2 4 10 cation
5 2 4 7 9 10 rings
6 3 5 7 8 9 11 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>
26

> <PUBCHEM_CONFORMER_ID>
00012C6400000001

> <PUBCHEM_MMFF94_ENERGY>
41.1832

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.878

> <PUBCHEM_SHAPE_FINGERPRINT>
16945 1 18266458900249775399
18185500 45 18339361971421662278
193761 8 17762055437120995943
21040471 1 17618221702652301412
23552423 10 18188496765736292286
23559900 14 17191228531719526822
241688 4 18410575041750466033
2748010 2 18411697664602438885
29004967 10 18336267937079517666
5084963 1 18201438013263266914

> <PUBCHEM_SHAPE_MULTIPOLES>
195.6
3.16
2.09
0.57
0.19
1.24
0
-1.29
0
0.3
0
-0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
432.252

> <PUBCHEM_SHAPE_VOLUME>
104.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0000403 (2-Hydroxyadenine)

Structure for BMDB0000403 (2-Hydroxyadenine)