Bovine Metabolome Database: Showing structure for BMDB0096201 (Phenol glucuronide)

87235
  -OEChem-10201915513D

33 34  0     1  0  0  0  0  0999 V2000
    0.3252   -0.4291    0.2296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1420    1.3660    0.4899 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6008    2.0369    0.4787 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8644   -0.6182   -0.6741 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9506    3.1480   -0.1659 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6178   -2.9998   -0.4507 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748   -2.8562    0.8830 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5492    1.3406   -0.1917 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7345   -0.1554    0.0637 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1983    1.8322    0.3291 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5050   -0.9361   -0.3837 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0611    0.9228   -0.1370 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5633   -2.3492    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2791    0.6629    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7220    0.5793   -1.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9839    0.0373    1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8817   -0.1369   -1.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1437   -0.6790    0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5925   -0.7661   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6531    1.5759   -1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9477   -0.3285    1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    1.8974    1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771   -0.9528   -1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0457    1.0029   -1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4430    1.6957    0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6883   -0.4706   -1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933    3.7088    0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6747   -3.9300   -0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1922    1.0775   -1.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6376    0.1020    2.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2337   -0.2013   -2.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6972   -1.1690    1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4961   -1.3229   -0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3 25  1  0  0  0  0
  4  9  1  0  0  0  0
  4 26  1  0  0  0  0
  5 10  1  0  0  0  0
  5 27  1  0  0  0  0
  6 13  1  0  0  0  0
  6 28  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 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  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 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
87235

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.56
10 0.28
11 0.34
12 0.56
13 0.66
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
25 0.4
26 0.4
27 0.4
28 0.5
29 0.15
3 -0.68
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.68
5 -0.68
6 -0.65
7 -0.57
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
000154C300000001

> <PUBCHEM_MMFF94_ENERGY>
55.4314

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.106

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410858793323515882
11471102 20 18411135874459219813
12236239 1 17632301207313710097
12553582 1 17832708976332868779
13083527 12 18045476670020001426
13140716 1 18124030388717493544
13862211 1 18339079294709014830
14251717 144 18411697711810116749
14787075 74 17702656804122150264
15375358 24 18040708191259033917
15375462 189 17989488524241990769
15635459 17 18260267443253313283
16945 1 18411419518236120416
19422 9 17632302276196207357
19433438 38 17968090898315243935
200 152 18273209829252491701
20291156 8 18199752449021251383
204376 136 18194400219706895656
20645477 70 18340758274428133647
221490 88 18337114479449839727
2255824 54 18341053028884846236
23419403 2 14783711662726597186
23557571 272 17312823762761909573
23559900 14 18040989614110698013
23596394 208 18260816091086757039
23598291 2 18130515111130534105
23728640 28 16246021175292964995
238 59 18118374402573880695
2748010 2 18120385512208976248
2871803 45 18410572877245119781
3060560 45 18337385049731309588
3323516 105 18334861619111463867
33824 294 18409166649160214419
474229 33 18338232786313153232
633830 44 18129116656556977277
7364860 26 18413107251425960402
77492 1 17632579357595460441
81228 2 17332232100911745289
81539 233 18261388996447257532
8272917 22 18411703197011108421
9709674 26 18334013895941893187
9981440 41 15546255201739964112

> <PUBCHEM_SHAPE_MULTIPOLES>
349.93
7.72
2.83
1.02
5.22
0.8
-0.06
1.02
-0.76
-3.33
0.22
0.97
0.09
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
740.35

> <PUBCHEM_SHAPE_VOLUME>
192.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0096201 (Phenol glucuronide)

Structure for BMDB0096201 (Phenol glucuronide)