Livestock Metabolome Database: Showing structure for LMDB00883 (Glucose oxime)

9576138
  -OEChem-10111910593D

26 25  0     1  0  0  0  0  0999 V2000
   -1.9768    1.7080    0.9297 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981    2.0257    0.8035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2871    0.0665   -0.8225 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622    0.9192   -1.7232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7954   -2.4916    0.1703 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3609   -1.0888    0.5448 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0771   -1.2335    0.0132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2227    0.9773   -0.0383 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2218    0.7670    0.4630 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9642   -0.3195   -0.4167 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1229    0.0902   -0.5798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1203   -1.3518    0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5233   -0.0687   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2071    1.6279   -0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2172    0.1770    1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949   -0.7817   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7313   -0.8852   -0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1498   -1.6876    1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7116   -0.9660    1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5859    2.5952    1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3333    2.3592    1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533    0.8430    0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6908   -0.6964   -1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7421    0.4106   -2.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7245   -2.2433    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6784   -2.0076    0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  1  0  0  0  0
  3 23  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  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 13  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
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9576138

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
37
26
39
4
41
30
27
44
13
32
3
23
7
46
34
22
42
17
43
2
36
20
25
24
16
31
19
35
28
40
14
10
9
38
18
45
15
47
33
12
11
21
5
48
6
8
29

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 0.28
11 0.34
12 0.28
13 0.33
2 -0.68
20 0.4
21 0.4
22 0.06
23 0.4
24 0.4
25 0.4
26 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.34
7 -0.51
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
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 anion
1 7 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00921ECA00000001

> <PUBCHEM_MMFF94_ENERGY>
25.1563

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.935

> <PUBCHEM_SHAPE_FINGERPRINT>
11769659 78 18260827133168236190
12716758 59 18261382386830173097
14115302 16 18333454248559541559
14128692 85 18187370943186035014
17834072 14 18341597257064937098
18186145 218 12685099176799596478
20201158 50 18412542093849026919
20653085 51 16732703865641486661
20711983 138 18412260675138998555
21061003 4 17275110530692226392
232386 152 18413114952444591222
23402539 116 18200862969019777717
23552423 10 17968660543990901603
23559900 14 18339351986429586962
5493415 88 18340763840320607610
75552 356 18340206293499419418
81228 2 17629221332677485056
9939556 21 17967541189582608973

> <PUBCHEM_SHAPE_MULTIPOLES>
227.34
5.63
1.97
1.03
3.4
0.38
0.24
3.36
-0.28
-0.91
-0.52
0.02
-0.3
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
431.523

> <PUBCHEM_SHAPE_VOLUME>
139.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for LMDB00883 (Glucose oxime)

Structure for LMDB00883 (Glucose oxime)