Bovine Metabolome Database: Showing structure for BMDB0010738 (1-Methylxanthine)

80220
  -OEChem-09042100003D

18 19  0     0  0  0  0  0  0999 V2000
   -0.4837   -2.4782   -0.0204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4198    1.8139   -0.0185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5017   -0.3572    0.0136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1394    1.6179   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1391   -1.0124   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2719    1.2174    0.0038 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8535   -0.5534    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9707    0.8096    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3935   -1.2535   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298    1.0768   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8236   -0.9717    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9564    0.0908    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017    2.6232   -0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370   -1.9791   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9730   -1.4778   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6200   -0.2395    0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8676   -1.7224    0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334    0.0017    0.0028 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  9  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 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  7  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>
80220

> <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 0.37
14 0.27
18 0.15
2 -0.57
3 -0.42
4 -0.49
5 0.03
6 -0.57
7 -0.24
8 0.29
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 5 6 12 cation
5 5 6 7 8 12 rings
6 3 4 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>
0001395C00000001

> <PUBCHEM_MMFF94_ENERGY>
17.4007

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.636

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18409728473816276277
12423570 1 15971345140253585614
13380535 76 18265046925825487239
14325111 11 18410575059041221540
16945 1 18266740366604889956
18185500 45 17906172102575807494
193761 8 17978510828172397411
20871998 184 18200880710991535839
21040471 1 18410855456123422784
2334 1 18410575076078451557
23402539 116 18270103729698470255
23402655 69 18268694032176827797
23552423 10 18260833674371643078
23559900 14 18271534092486545622
2748010 2 18410576145525301925
5084963 1 18202565081200682523
528886 8 18338792299844455305

> <PUBCHEM_SHAPE_MULTIPOLES>
215.29
3.83
2.04
0.57
0.42
0.25
0
-0.28
-0.01
-0.82
0.01
0
0.01
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
469.898

> <PUBCHEM_SHAPE_VOLUME>
117.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0010738 (1-Methylxanthine)

Structure for BMDB0010738 (1-Methylxanthine)