Livestock Metabolome Database: Showing structure for LMDB00893 (Methyl alpha-D-glucopyranoside)

64947
  -OEChem-10201901393D

27 27  0     1  0  0  0  0  0999 V2000
   -0.8561   -0.6183   -0.8119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1289    2.5247    0.9715 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4337    1.7683   -0.0831 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7421   -1.1048   -0.2436 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2742   -1.9973    0.7505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4305    0.0957   -0.2505 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0504    1.5038   -0.0072 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4027    0.8351    0.2480 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0952    0.4853    0.0689 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5585   -0.4107   -0.6218 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3438   -1.3334   -0.5101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4335    1.0971   -0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612   -2.8455    0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0583    1.9855   -0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310    0.5880    1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1997    0.1065    1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6851   -0.0969   -1.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4558   -2.1139   -1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4116    1.4595   -1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7142    1.9246    0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5232    3.2231    0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983    2.4901    0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6188   -1.4274    0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1669   -0.6336   -0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8035   -3.4046    1.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686   -3.5640    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7917   -2.2712    0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 21  1  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  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 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64947

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
5
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
10 0.28
11 0.56
12 0.28
13 0.28
2 -0.68
21 0.4
22 0.4
23 0.4
24 0.4
3 -0.68
4 -0.68
5 -0.56
6 -0.68
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
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 6 acceptor
1 6 donor
6 1 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0000FDB300000001

> <PUBCHEM_MMFF94_ENERGY>
36.0304

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.88

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18199198277864899876
108231 29 18411706473833681091
12138202 97 18043241551553195503
12423570 1 13228106643303318060
13380535 76 18267858557240745116
16945 1 18058174925102528454
18185500 45 17545885927624358294
193761 8 18050287264934457724
20511035 2 18198338644771999316
20588541 1 18267022941056636517
20645477 70 18270672075001006805
21040471 1 18338232785975712044
21501502 16 18193272116407801798
23552423 10 17832151523799994469
241688 4 17549551712566396290
2748010 2 18198352942712872398
5084963 1 18201155434332138088
54338 74 15955249819094722427
63268167 104 18272369793341222745

> <PUBCHEM_SHAPE_MULTIPOLES>
232.32
3.31
2.81
0.85
1.1
0.98
0.05
-0.67
-0.57
-0.06
1.03
0.04
0.11
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
460.28

> <PUBCHEM_SHAPE_VOLUME>
136.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for LMDB00893 (Methyl alpha-D-glucopyranoside)

Structure for LMDB00893 (Methyl alpha-D-glucopyranoside)