Bovine Metabolome Database: Showing structure for BMDB0001886 (3-Methylxanthine)

70639
  -OEChem-09032120103D

18 19  0     0  0  0  0  0  0999 V2000
    0.7396    2.8029   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0440    0.1449   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793   -0.9550    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3238    0.2274   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1385    1.4388    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3450   -1.7780    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4026   -0.7856    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9792    0.4588    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2431    1.6811    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8106    0.1905    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5551   -2.2922   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4942   -1.1337   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0579    0.9234   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7349    2.2620    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2181   -2.8254    0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190   -2.8238   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6475   -2.2557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4759   -1.5855   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70639

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.69
11 0.3
12 0.04
13 0.27
14 0.37
18 0.15
2 -0.57
3 -0.42
4 0.03
5 -0.49
6 -0.57
7 0.29
8 -0.24
9 0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 4 donor
1 5 donor
3 4 6 12 cation
5 4 6 7 8 12 rings
6 3 5 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
8

> <PUBCHEM_CONFORMER_ID>
000113EF00000001

> <PUBCHEM_MMFF94_ENERGY>
18.6872

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.636

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17748826310794491228
12524768 44 18271527507083290694
16945 1 18410575106169615877
18185500 45 18410294713572227542
193761 8 18122344846066488615
21040471 1 16969422912168581892
21501502 16 18122063367037488235
2334 1 17834114521470267141
23402539 116 18198887137507085527
23552423 10 18120091933898452335
241688 4 18194965132259632161
2748010 2 18194401082884221133
5084963 1 17770211665831023994
66348 1 18411700971690333426

> <PUBCHEM_SHAPE_MULTIPOLES>
215.29
3.18
2.53
0.57
0.58
0.64
0
-0.84
0
-0.12
0
-0.01
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
469.445

> <PUBCHEM_SHAPE_VOLUME>
117.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0001886 (3-Methylxanthine)

Structure for BMDB0001886 (3-Methylxanthine)