Bovine Metabolome Database: Showing structure for BMDB0002541 (Galactonolactone)

151006
  -OEChem-09032120303D

22 22  0     1  0  0  0  0  0999 V2000
   -0.4794   -1.7320    0.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0873    1.3864   -1.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3837    2.0735    1.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421   -1.4478   -0.3425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4894    1.2674   -0.0980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3377   -1.2408   -0.9030 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0509    0.4899   -0.6219 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1031    1.3377   -0.0749 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6386   -0.5089    0.3824 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3456    0.5540    0.3731 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5915   -1.3118    1.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4391   -0.8677   -0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7238   -0.0294   -1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3707    2.0963   -0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3105   -0.0140    1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4560    0.5319    1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0352   -2.2283    1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1864   -0.7567    1.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7637    0.8624   -1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1630    2.5763    0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1925   -0.9619   -0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4410    1.3061   -1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
151006

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
5
8
6
7
4
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.34
11 0.28
12 0.66
19 0.4
2 -0.68
20 0.4
21 0.4
22 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.57
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
7 1 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00024DDE00000003

> <PUBCHEM_MMFF94_ENERGY>
30.665

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.769

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 18054809289855704466
14128692 85 18410011009655111974
16945 1 18123472936316877480
18185500 45 18263358088412411851
21040471 1 18335139851039615472
23211744 25 18265902551576964896
23419403 2 16894755377973525528
23552423 10 18333730212734748887
241688 4 18408879629243451217
2748010 2 18408887347241562191
5084963 1 17823121475398450903
53812654 25 18050261705684520531
66348 1 18049443943731831951

> <PUBCHEM_SHAPE_MULTIPOLES>
211.74
2.9
2.06
0.98
0.34
0.22
-0.08
-0.28
0.77
-0.13
-0.2
-0.16
0.05
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
427.395

> <PUBCHEM_SHAPE_VOLUME>
121.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0002541 (Galactonolactone)

Structure for BMDB0002541 (Galactonolactone)