Bovine Metabolome Database: Showing structure for BMDB0006492 (4-Nitrophenyl sulfate)

80349
  -OEChem-09032121183D

19 19  0     0  0  0  0  0  0999 V2000
    3.0927   -0.0015    0.3303 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0155   -0.0095   -0.9120 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412    0.1353   -0.4099 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8848    1.1928    1.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0496   -1.3090    0.9591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0299    1.1022    0.3529 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.0321   -1.0930    0.3688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4357    0.0031    0.2364 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6838   -0.0064   -0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0460   -0.0004   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    1.2030   -0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005   -1.2128   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625    1.2060   -0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3644   -1.2098   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5284    2.1464   -0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5249   -2.1586   -0.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8606    2.1672   -0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8643   -2.1688   -0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6796   -0.4662   -1.1787 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  9  1  0  0  0  0
  3 19  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  CHG  2   6  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
80349

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 1.67
10 0.13
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.5
2 -0.27
3 -0.68
4 -0.65
5 -0.65
6 -0.52
7 -0.52
8 0.91
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 anion
1 7 acceptor
4 1 3 4 5 anion
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
000139DD00000001

> <PUBCHEM_MMFF94_ENERGY>
34.8907

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.738

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 17968099741463171085
11031198 65 15698284421303885916
11132069 177 17917701426880471736
12119455 92 17060055925949561812
12251169 10 18341045298244049424
124424 183 17821445764365177085
12932764 1 18340192051582856502
13214271 11 18343019987015651957
13581323 91 18335416868072199550
15775835 57 18411418406187646570
16945 1 18260260871594355533
18186145 218 12319736959862110571
200 152 14056996122769675140
20528008 55 18272645766227281485
20645477 70 13334720337039542168
21501925 9 18335420226995146343
23402539 116 18060412513091094333
23463225 33 18260550008724189327
23532345 42 18335697286392263240
23559900 14 18270692969605523174
2748010 2 18049732823654096149
42 15 18260265222596835642
53812653 166 18343865489660925465
7364860 26 18056764217256476854

> <PUBCHEM_SHAPE_MULTIPOLES>
251.77
7.29
1.38
0.87
0.46
0.03
-0.04
-0.04
-1.64
-0.34
-0.1
0.48
-0.02
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
514.569

> <PUBCHEM_SHAPE_VOLUME>
146.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0006492 (4-Nitrophenyl sulfate)

Structure for BMDB0006492 (4-Nitrophenyl sulfate)