Livestock Metabolome Database: Showing structure for LMDB00664 (Ethyl beta-D-glucopyranoside)

121667
  -OEChem-12272222043D

30 30  0     1  0  0  0  0  0999 V2000
   -0.3685    0.8435   -0.2190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2133   -0.5840   -0.1654 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2341   -2.3198   -0.5146 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2180    0.2831    0.2677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5006   -2.7365    0.4995 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4078    3.4461    0.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4460   -1.3480    0.1744 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9177    0.0391   -0.2623 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0306   -1.5607   -0.1593 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9570    1.1213    0.2360 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8816   -0.3789    0.3055 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3423    2.5021   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0688    0.4775    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4594    0.2151   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6263   -1.5057    1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9985    0.0690   -1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1566   -1.7285   -1.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9464    1.1643    1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9110   -0.3319    1.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3126    2.5400   -1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400    2.7982    0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1656   -2.1495   -0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549    0.2658    1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3959   -2.6078    1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1030    0.5415    1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129    1.4327   -0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748    3.1702   -0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1478    1.0146   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4428    0.1401   -1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8459   -0.7370    0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  3 22  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  0  0  0  0
  6 12  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121667

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
25
22
24
17
19
8
2
6
26
14
10
3
16
18
15
5
12
21
20
9
4
23
7
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
10 0.28
11 0.56
12 0.28
13 0.28
2 -0.56
22 0.4
23 0.4
24 0.4
27 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>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
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>
14

> <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>
0001DB4300000001

> <PUBCHEM_MMFF94_ENERGY>
32.6744

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.884

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410576145768096347
10967382 1 18410856555355397777
11471102 20 18337386050827642695
13380535 76 18338513174209613171
13380536 305 18410015463557264357
14251717 144 18410288099776227031
14648413 74 18192434284120347200
15279308 100 18193001632252473204
161256 15 18197498416009201510
16945 1 18339371862789302290
193761 8 17977949316880007018
20511035 2 17984696989954374680
20588541 1 18408606976324719198
20606313 2 18410290281413800535
20645477 70 18341325579747652223
21501502 16 18049158066392569919
21524375 3 18047181140338697325
21639500 275 18338220666026337437
2334 1 17762059143572121456
23402539 116 18342726395767660390
23402655 69 18341040827721184365
23526114 1 18267302041243148855
23559900 14 18197517293224385684
241688 4 18123195593346677730
25 1 18336265738140684149
2748010 2 18193833747890451444
3060560 45 18413101745620895687
53812653 166 18341046397602605656
63268167 104 18412830157510960219
7364860 26 18341050808513250725
81228 2 17832434093998659968

> <PUBCHEM_SHAPE_MULTIPOLES>
252.9
4.92
3.07
0.66
5.81
1.17
0
0.23
0.4
-1.77
-0.07
0.01
-0.04
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
497.805

> <PUBCHEM_SHAPE_VOLUME>
149.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for LMDB00664 (Ethyl beta-D-glucopyranoside)

Structure for LMDB00664 (Ethyl beta-D-glucopyranoside)