Livestock Metabolome Database: Showing structure for LMDB00863 (beta-L-Mannofuranose)

53664880
  -OEChem-10111910593D

24 24  0     1  0  0  0  0  0999 V2000
    0.1988    1.2777    0.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8127   -1.3133   -1.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2165   -0.6784    0.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9277    1.3387   -1.1778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0900   -1.5609    0.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8767    0.5060   -0.4192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3218   -0.0504    0.6512 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8022   -1.0241    0.3068 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0090   -0.1951    0.6952 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6192    1.1911    0.2036 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6085   -0.2310   -0.1333 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6892    0.7395    0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5216   -0.1199    1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7473   -1.9701    0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0954   -0.1765    1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1319    1.9798    0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4553   -0.0844   -1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9314    0.5792    1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3860    1.7804    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2243   -2.0694   -1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3220   -1.5991    0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9735    2.2926   -1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4753   -2.1782   -0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5446    1.1358   -0.0982 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>
53664880

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <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>
0332DC7000000001

> <PUBCHEM_MMFF94_ENERGY>
32.7975

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.974

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18343299232572071882
12423570 1 14588196187648567884
12897270 3 18272374217152119961
12932764 1 18129106804059690659
14128692 85 18410856581494466810
14325111 11 18338515347515728161
14993402 34 18412549799552742142
15775835 57 18336550524495157309
16945 1 18262786385484361952
18511873 20 18260543390163800995
20201158 50 18343018852864924975
21040471 1 18196089065324504728
21501502 16 18262801894701120387
23235685 24 18272080570137716339
23402539 116 18271509915403512077
23402655 69 18271513209849344949
23552423 10 18260545662212173474
2748010 2 18270399541254701353
3248919 1 18272656735979820595
5084963 1 18188482592132926658
528886 8 18341607114051811218
68250623 7 18189339150498943074

> <PUBCHEM_SHAPE_MULTIPOLES>
211.74
4.61
1.44
0.88
2.84
0.04
-0.14
-0.41
-0.29
-0.21
-0.18
-0.28
-0.04
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
424.506

> <PUBCHEM_SHAPE_VOLUME>
123.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for LMDB00863 (beta-L-Mannofuranose)

Structure for LMDB00863 (beta-L-Mannofuranose)