Bovine Metabolome Database: Showing structure for BMDB0001991 (7-Methylxanthine)

68374
  -OEChem-09032120143D

18 19  0     0  0  0  0  0  0999 V2000
    0.2082   -2.5333    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4315    0.3429    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139   -0.0160    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3229    1.2789   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6054   -1.0855   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085    2.0280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5617   -0.1977   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384    1.0697   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319   -1.3877   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1332    1.3398    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9353   -1.0351    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2076    0.1960   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6662    2.2336    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278    1.7649    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215   -0.5640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8160   -1.6444    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158   -1.6443   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2407   -1.8789   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 12  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 12  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  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
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68374

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.04
11 0.26
12 0.69
13 0.37
14 0.15
18 0.37
2 -0.57
3 0.05
4 -0.49
5 -0.49
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 3 6 10 cation
5 3 6 7 8 10 rings
6 4 5 7 8 9 12 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>
6

> <PUBCHEM_CONFORMER_ID>
00010B1600000001

> <PUBCHEM_MMFF94_ENERGY>
19.8397

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.672

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18410288082633391541
12423570 1 10327586872873927204
13380535 21 18120388789269139924
13380535 76 18268423723529088396
14325111 11 18410855503405083745
16945 1 18338797814656179815
193761 8 18050287269350802694
20645476 183 17823437026862115630
21040471 1 18194402414260850688
21501502 16 18194960966431388150
2334 1 18194683889348285679
23402655 69 18051111628948752117
23463225 33 18263361383005937634
23552423 10 18117841220822184836
23559900 14 18198358441121110772
241688 4 17546168497807271219
2748010 2 18337674242648024455
5084963 1 18202281394331573697
528886 8 18411132541358610067

> <PUBCHEM_SHAPE_MULTIPOLES>
215.29
3.78
2.09
0.57
1.07
0.49
0
-0.15
0
-0.59
0
-0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
469.879

> <PUBCHEM_SHAPE_VOLUME>
118.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0001991 (7-Methylxanthine)

Structure for BMDB0001991 (7-Methylxanthine)