Bovine Metabolome Database: Showing structure for BMDB0096204 (Pyrogallol-2-O-glucuronide)

122553541
  -OEChem-10201915513D

35 36  0     1  0  0  0  0  0999 V2000
   -0.8318    0.6647    0.3222 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0254   -0.6030    0.9434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2957   -2.6177    0.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1243   -0.2488   -0.9827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3788   -2.9591    0.2648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6300    2.4020   -0.8934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0246    2.8991    0.6465 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6936    2.0791    1.1617 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6952   -2.3157   -0.4589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3965   -1.6998   -0.1409 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0234   -0.3068   -0.0771 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0478   -1.7379    0.5782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0096    0.7600   -0.4707 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1546   -0.5764    0.1415 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5242    2.1279   -0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1704   -0.1284    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015    1.2218    0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0068   -0.9948   -0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6690    1.7058   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1742   -0.5111   -0.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5053    0.8393   -0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2931   -2.0343   -1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4211   -0.1181    0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1910   -1.7250    1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7425    0.7302   -1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1186   -0.6905   -0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3918   -2.3600    1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327   -2.9851   -0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7852   -0.4070   -1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9846    3.2964   -0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389    2.7553   -0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8347   -1.1749   -1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4142    1.2160   -1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808    2.9708    1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3869   -2.7588   -0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  1  0  0  0  0
  3 27  1  0  0  0  0
  4 11  1  0  0  0  0
  4 29  1  0  0  0  0
  5 12  1  0  0  0  0
  5 28  1  0  0  0  0
  6 15  1  0  0  0  0
  6 30  1  0  0  0  0
  7 15  2  0  0  0  0
  8 17  1  0  0  0  0
  8 34  1  0  0  0  0
  9 18  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
122553541

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
41
26
42
47
45
16
37
46
30
49
50
36
32
43
19
21
33
35
9
38
25
24
23
52
7
17
6
28
40
44
15
22
18
13
39
2
5
14
10
48
20
27
31
51
4
8
34
12
11
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.34
14 0.56
15 0.66
16 0.08
17 0.08
18 0.08
19 -0.15
2 -0.36
20 -0.15
21 -0.15
27 0.4
28 0.4
29 0.4
3 -0.68
30 0.5
31 0.15
32 0.15
33 0.15
34 0.45
35 0.45
4 -0.68
5 -0.68
6 -0.65
7 -0.57
8 -0.53
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
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 7 acceptor
1 8 donor
1 9 donor
3 6 7 15 anion
6 1 10 11 12 13 14 rings
6 16 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
5

> <PUBCHEM_CONFORMER_ID>
074E04C500000001

> <PUBCHEM_MMFF94_ENERGY>
61.4296

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.258

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18270398407515204036
10498660 4 18261104218572092109
10608611 8 18411698824565459528
10616163 171 18411985779815010006
10646746 165 18408038533419362676
10756046 5 18339643334903342086
1100329 8 17833270813684084130
12173636 292 18408318891208814991
14790565 3 18339369557052020481
15375462 6 18341612663207690278
15442244 35 18265613182967244482
17134986 127 18046058264062431501
18186145 218 18272934894930568400
19049666 15 18342454842075531424
200 152 17417816174831332578
20361792 2 15123795093407067874
20510252 161 18410294756801423691
20645477 70 17561370582465951732
20871999 31 18412271635800728820
21524375 3 18043809780016174851
221357 26 18343867722827505350
221490 88 18341338872465464230
22393880 68 18341060657606419046
23557571 272 18190467244986491214
23558518 356 18260272957558707250
23559900 14 18411976996817970456
238 59 18129925858544360366
25 1 18194404390003705744
2748010 2 17619622926994987648
350125 39 18409738334923985587
4028521 119 18334287686831429039
58051976 378 18412260657838030998
6049 1 18272650203065765616
81228 2 18188212133979413131
9709674 26 18342179942699266158

> <PUBCHEM_SHAPE_MULTIPOLES>
379.35
8.07
3.1
0.91
2.78
0.04
-0.01
1.4
-2.47
-2.1
0.31
0.14
0.16
0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
808.33

> <PUBCHEM_SHAPE_VOLUME>
207.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0096204 (Pyrogallol-2-O-glucuronide)

Structure for BMDB0096204 (Pyrogallol-2-O-glucuronide)