Bovine Metabolome Database: Showing structure for BMDB0096245 (3-ethylphenyl Sulfate)

86290012
  -OEChem-10111922233D

23 23  0     0  0  0  0  0  0999 V2000
    2.4626    0.4686   -0.1268 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5777   -0.6625    0.6740 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9856   -0.1160   -0.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0460    0.4966   -1.5168 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373    1.6870    0.6615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9625    0.1795    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8761    1.3398    0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6034    0.3020    0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2517   -0.7829    0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4665   -1.0280   -0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9887    2.2192   -0.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2524   -1.9905   -0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6114   -2.1128   -0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8741    0.9841    0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    1.9466    1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2190    1.2419    0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5229   -1.1357   -0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0132    2.6272   -1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6658    3.0577   -0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3796    1.6526   -1.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4090   -2.8387   -0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0036   -3.0528   -0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.4422   -0.5136 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 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
86290012

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
11
8
9
14
5
4
12
10
15
3
7
2
6
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 1.67
10 -0.15
12 -0.15
13 -0.15
16 0.15
17 0.15
2 -0.27
21 0.15
22 0.15
23 0.5
3 -0.68
4 -0.65
5 -0.65
6 -0.14
7 0.14
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 11 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
4 1 3 4 5 anion
6 6 8 9 10 12 13 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>
0524AE5C00000001

> <PUBCHEM_MMFF94_ENERGY>
27.4585

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18122623855958896255
10608611 8 18199746006749844040
11206711 2 18271513286979161287
12138202 97 17988923370590792007
12716758 59 18343022232772065538
12932764 1 18340497758569937354
13618510 140 18193555575812539861
14614273 12 18341896311759664399
14897335 6 18338510837984677043
15775835 57 18335143063749057856
16945 1 18266177408235971259
17134986 127 18338233739574593797
18186145 218 18131077004189795264
20645477 56 18342179994117430856
20653085 51 18336557074367457746
21028194 46 18409454669566675467
21296965 12 18334858264900001437
21524375 3 18335985264234153763
22802520 49 17988381302752526414
23402539 116 18130497613038066527
23557571 272 17912370032441731246
23559900 14 18059577963103152330
25 1 18198625432517889833
2748010 2 18343300400771456449
305870 269 18188207589640620450
3071541 158 17688597056774415967
6333449 129 18342175578991160225
81228 2 18123752221219294995

> <PUBCHEM_SHAPE_MULTIPOLES>
247.91
5.35
2.23
0.92
2.89
0.19
0.18
-2.67
0.48
-1.62
0.28
0.14
-0.2
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
496.529

> <PUBCHEM_SHAPE_VOLUME>
147

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0096245 (3-ethylphenyl Sulfate)

Structure for BMDB0096245 (3-ethylphenyl Sulfate)