Livestock Metabolome Database: Showing structure for LMDB00850 (4-Sulfobenzyl alcohol)

441138
  -OEChem-10111910563D

20 20  0     0  0  0  0  0  0999 V2000
    2.5001    0.0025   -0.1801 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0895   -0.0029    1.3450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1019    0.0012   -0.8528 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8908   -1.2601   -0.7903 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8615    1.2683   -0.7992 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7636    0.0008   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0118   -0.0023    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0690    1.2079    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0706   -1.2079    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187    1.2064    0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3171   -1.2095    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4955   -0.0043    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5876    2.1616    0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5912   -2.1600    0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8488    2.1534    0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8460   -2.1577    0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8413   -0.8873    0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8422    0.8755    0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500   -0.7905    1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6895   -0.6987   -1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  1  0  0  0  0
  3 20  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 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441138

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 1.49
10 -0.15
11 -0.15
12 0.42
13 0.15
14 0.15
15 0.15
16 0.15
19 0.5
2 -0.68
20 0.4
3 -0.68
4 -0.65
5 -0.65
6 -0.01
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
4 1 2 4 5 anion
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0006BB3200000001

> <PUBCHEM_MMFF94_ENERGY>
20.367

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.577

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18333166176175577536
10219947 1 18411143532464750465
11062470 55 17312822684339995925
11132069 177 18341608222359101755
11401426 45 18341883091955672909
12032990 46 18410584984979694043
14325111 11 18410580578121559265
14993402 34 18335144210521046389
15775835 57 17458347472208431094
16945 1 18410579487189173819
18186145 218 17822016401856429405
19026448 4 15936410052662312801
19026448 5 16056881321224931331
193761 8 17617381680126867001
20201158 50 18342462534293484022
20645476 183 17241342381046250354
21293036 1 18409166636491343461
23402539 116 18272360949802957541
23402655 69 18342172246450116141
23552423 10 18334584520727546246
2748010 2 18051133889056682809
3248919 1 18411705386964154090
3286 77 17203045188623077442
369184 2 17095241444831532832
5084963 1 18271252603669962160
581208 293 18272367572679444550
7364860 26 18342182189462962364

> <PUBCHEM_SHAPE_MULTIPOLES>
227.33
5.88
1.33
0.87
1.54
0
-0.08
-0.01
0.6
-0.31
0.1
-0.31
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
458.546

> <PUBCHEM_SHAPE_VOLUME>
133.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for LMDB00850 (4-Sulfobenzyl alcohol)

Structure for LMDB00850 (4-Sulfobenzyl alcohol)