Livestock Metabolome Database: Showing structure for LMDB00860 (alpha-L-Galactofuranose)

53664875
  -OEChem-10111910593D

24 24  0     1  0  0  0  0  0999 V2000
    0.5302   -1.3595    0.6592 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2999    2.1954    0.5126 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712    1.0207   -0.4904 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675   -1.4088   -1.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2609   -1.4802    0.5256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6552    0.4868   -0.8461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2654   -0.1577    0.6252 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5917    0.9200   -0.0273 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9820    0.4541    0.3428 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8477   -1.0500    0.1772 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5564   -0.4261   -0.1285 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4524    0.8053   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4951    0.0858    1.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4662    0.9686   -1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2068    0.7188    1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6022   -1.5962    0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3594   -0.7779   -1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7274    1.1127    0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9823    1.6435   -0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4304    2.1593    1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8157    0.5902   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954   -2.3535   -1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6711   -2.2531    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2076    1.2870   -0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5 11  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 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  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>
53664875

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
12
5
9
11
3
10
7
6
13
1
4
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
10 0.56
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 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <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
5 1 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
0332DC6B00000002

> <PUBCHEM_MMFF94_ENERGY>
30.6465

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.967

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 15953865529823779410
12897270 3 18342181072185714564
12932764 1 16200435753949053731
15775835 57 17749102296818711009
16945 1 18191592943040082706
20201158 50 18411415090077222574
20711985 344 17767699264644723684
21040471 1 18263078984547682106
23402655 69 18339627976675356885
23552423 10 18334581191906261450
2748010 2 18410300228310372122
29004967 10 18272373091770409834
3248919 1 18273213071435829155
5084963 1 18054233399213072369
528886 8 18410287025564885208
63268167 104 18411139130002199961
8030462 33 17632581534821963945

> <PUBCHEM_SHAPE_MULTIPOLES>
211.74
4.33
1.7
0.85
2.34
0.22
0.1
0.29
1.2
-0.36
-0.13
-0.08
-0.13
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
423.815

> <PUBCHEM_SHAPE_VOLUME>
124.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for LMDB00860 (alpha-L-Galactofuranose)

Structure for LMDB00860 (alpha-L-Galactofuranose)