Bovine Metabolome Database: Showing structure for BMDB0003418 (D-Tagatose)

14408225
  -OEChem-12272223063D

24 24  0     1  0  0  0  0  0999 V2000
    0.4444   -1.3622   -0.1125 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2868    2.1918    0.8188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227    0.5559   -1.3285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    1.4396   -1.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1918   -1.3271    1.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.8169   -0.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1310    0.8340    0.7356 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9066   -0.0060   -0.0325 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5287    0.7456    0.1081 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9235   -0.7161   -0.1052 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8095   -1.5126   -0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2446   -0.0259    0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2115    0.4490    1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448    1.2478    0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8322   -0.7892   -0.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0485   -2.5814   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6926   -1.2223   -1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1495   -0.4614    1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6830    0.9726    0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0317    2.2379    1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0047    0.2833   -1.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9028    1.0601   -1.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9204   -0.8345    1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7724   -1.7072   -0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  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 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 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
 12 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14408225

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
10 0.28
11 0.28
12 0.28
2 -0.68
20 0.4
21 0.4
22 0.4
23 0.4
24 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.68
7 0.28
8 0.56
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
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
1 6 donor
6 1 7 8 9 10 11 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>
00DBDA2100000001

> <PUBCHEM_MMFF94_ENERGY>
32.6012

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.971

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11095039469564944219
13024252 1 15864078619809311144
14128692 85 18113908203294668510
15310529 11 17968383458354677548
16945 1 17968090876566113605
21040471 1 18124600786223424429
21061003 4 18130796671737494184
21922407 69 16878238540065596887
23235685 24 18196086638525817353
23552423 10 18334856121632439714
241688 4 15748946227671866035
2748010 2 18343291583251193832
29004967 10 18201725071528501450
369184 2 17846489335899235362
5084963 1 18260269654728668034

> <PUBCHEM_SHAPE_MULTIPOLES>
211.74
3.09
1.76
1.08
1.54
0.4
-0.11
-0.9
0.33
-0.4
0.06
-0.2
0.1
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
425.906

> <PUBCHEM_SHAPE_VOLUME>
122.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0003418 (D-Tagatose)

Structure for BMDB0003418 (D-Tagatose)