Bovine Metabolome Database: Showing structure for BMDB0096244 (Thymol Sulfate)

12456386
  -OEChem-10111922223D

29 29  0     0  0  0  0  0  0999 V2000
    2.5272   -0.2894    0.1317 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2468    0.2100   -0.7699 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7996    0.4894   -0.5308 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.1945    1.4904 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7115   -1.7079   -0.1148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6744    2.2243   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9823    0.7640   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072   -0.1800   -0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8104    2.8949    1.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5337    2.9748   -1.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612    0.3475    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5901   -1.9571    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111   -1.5406   -0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5650   -1.0130    0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9157   -3.4115    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3672    2.3785   -0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8435    2.8817    1.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4887    3.9410    1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1862    2.3857    1.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303    2.5230   -2.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2192    4.0216   -1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5966    2.9652   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0369    1.0637    0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4213   -2.2904   -0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5647   -1.3242    0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4250   -3.9505   -0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5854   -3.8374    1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9924   -3.5843   -0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8460    0.4585   -1.5152 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  8  1  0  0  0  0
  3 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12456386

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 1.67
11 -0.15
12 -0.14
13 -0.15
14 -0.15
15 0.14
2 -0.27
23 0.15
24 0.15
25 0.15
29 0.5
3 -0.68
4 -0.65
5 -0.65
6 0.14
7 -0.14
8 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00BE11C200000001

> <PUBCHEM_MMFF94_ENERGY>
34.3737

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17390752877219285500
11680986 33 17908134727037450291
12382932 28 18339921635841374234
13380535 76 17686897220466592277
14817 1 16410748134580990409
15076042 46 18338516326884407010
15490181 8 17836083373033057151
15852999 172 17537995866928590445
16945 1 18335130994853831519
19049666 15 17915179010231851138
193761 8 17617381680406753623
19868273 325 18339363088102648734
20510252 161 18340770334216298025
20511035 2 17839748402393264383
20645477 70 17183896412142777591
20711985 365 18336543798803153550
20871998 184 18272096027630543583
21524375 3 17696465183251915101
21650355 55 18265879414793870002
220403 375 17757263782806248541
2334 1 18051131698338505758
23388829 49 17335891765351501327
23402539 116 18343294864996734847
23419403 2 17253379945873367182
23526114 1 17832145296028934541
23552423 10 17472144350414892247
23557571 272 18271539675216030140
23559900 14 18413105066068068692
23598294 1 18336268946439056480
257057 1 18266450104230918127
2748010 2 18052244382699524381
305870 269 17187569338892086200
528862 383 17185301591964797779
7364860 26 17549548860544639867
81228 2 18411135835788410667
84936 182 17044554762045746640

> <PUBCHEM_SHAPE_MULTIPOLES>
289.07
4.18
3.74
1
4.06
1.05
0.16
-2.03
0.17
-2.73
-0.08
0.16
0.61
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
581.192

> <PUBCHEM_SHAPE_VOLUME>
172.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0096244 (Thymol Sulfate)

Structure for BMDB0096244 (Thymol Sulfate)