Bovine Metabolome Database: Showing structure for BMDB0096246 (4-Vinylphenol sulfate)

6426766
  -OEChem-10111922243D

21 21  0     0  0  0  0  0  0999 V2000
   -2.7884   -0.1355    0.3328 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7310    0.1530   -0.8930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2381   -0.2161   -0.4131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5065   -1.4402    0.9024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8049    1.0389    1.1856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3971    0.1717   -0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3369    0.2105   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2239    1.3665   -0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488   -1.0037   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909    1.3859    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159   -0.9843   -0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7623    0.2315    0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4872   -0.7781    0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3507    2.2862   -0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1277   -1.9369   -0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583    2.3261    0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2704   -1.9147   -0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2771    1.1669    0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5482   -0.6422    0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0528   -1.7351    1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4190    0.5049   -1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3 21  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6426766

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 1.67
10 -0.15
11 -0.15
12 -0.18
13 -0.3
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.27
20 0.15
21 0.5
3 -0.68
4 -0.65
5 -0.65
6 0.08
7 0.03
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 13 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
4 1 3 4 5 anion
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0062108E00000001

> <PUBCHEM_MMFF94_ENERGY>
30.7703

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18408602565535821960
10219947 1 18413107273164404692
11031198 65 10159704607097672825
11769659 78 16950271898046276402
12032990 46 18409730626043297158
12251169 10 18341614836376693887
12382932 28 18341338811702783130
124424 183 18186516609634501759
12932764 1 8358262488665016725
13705890 14 13767934524506918176
14252887 29 18272658922107988470
14943859 89 14189570840921301214
15375462 478 17988925578383310341
15775835 57 16630531713133363803
16945 1 18335989692197730068
17862501 102 18131624612588613479
19026448 4 16515678940636188028
200 152 18131059468434281967
20201158 50 18334296461376021363
20279233 1 18186803560805479639
20281407 28 17676206874978414106
20871998 22 18269843021310563950
20871999 31 11386372568883246409
21119208 17 13479131289474422251
21501925 9 18412262843738793268
22485316 2 17603863425123507458
23402539 116 18411129239415093349
23559900 14 10953748790350202286
2748010 2 17983291526537068436
8809292 202 17967818279239610659

> <PUBCHEM_SHAPE_MULTIPOLES>
247.91
7.18
1.33
0.94
0.36
0.11
0.09
-1.28
1.96
0.09
0.09
-0.29
-0.06
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
501.171

> <PUBCHEM_SHAPE_VOLUME>
144.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0096246 (4-Vinylphenol sulfate)

Structure for BMDB0096246 (4-Vinylphenol sulfate)