Bovine Metabolome Database: Showing structure for BMDB0004818 (Biotin sulfone)

83863
  -OEChem-03232314133D

34 35  0     1  0  0  0  0  0999 V2000
    2.3028    1.7051   -0.3860 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2842    3.1402   -0.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3842    1.0999   -1.6992 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995   -3.0310   -1.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3227   -0.7239    0.6560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4732    0.1718   -1.2500 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2816   -1.4527    0.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5077   -1.4362    0.3366 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4824   -0.3997    0.9778 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9613    0.9731    0.5298 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0219   -0.3388    1.1473 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5666    1.0001    0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3468    0.9730   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4780   -2.0839   -0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5195    0.3729    0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8733    0.3972   -0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0174   -0.1606    0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3172   -0.2066   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9917   -0.7238    1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8565    1.6045    1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3372   -0.5283    2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7017    1.6886    1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4989    0.9229    0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5981    2.0066   -0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2390    0.4392   -1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3734   -1.7632   -0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4828   -1.7128    0.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2961   -0.6658    0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6187    0.9185    1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1086    1.4283   -0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7907   -0.1764   -1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1635    0.4663    1.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7769   -1.1807    0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1703   -0.7542    0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 18  1  0  0  0  0
  5 34  1  0  0  0  0
  6 18  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
83863

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
24
30
7
16
6
36
28
4
29
2
23
9
37
8
31
38
27
17
15
22
26
20
3
34
11
5
25
33
18
35
12
19
13
32
10
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 1.09
10 0.11
11 0.3
12 0.11
14 0.69
17 0.06
18 0.66
2 -0.65
26 0.37
27 0.37
3 -0.65
34 0.5
4 -0.57
5 -0.65
6 -0.57
7 -0.73
8 -0.73
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
3 5 6 18 anion
4 13 15 16 17 hydrophobe
5 1 9 10 11 12 rings
5 7 8 9 11 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0001479700000001

> <PUBCHEM_MMFF94_ENERGY>
30.707

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.45

> <PUBCHEM_SHAPE_FINGERPRINT>
11595378 159 16916798349039070353
12346645 6 18410854390992762392
12616999 72 18408891758183622141
13464513 79 18411136901309928930
13533116 47 18202284697995049739
13836976 161 18336548317203584188
13955234 65 18412545448223442017
14251717 144 18410009931628935211
14251764 30 16914267165803607966
14252887 29 18411136918151895995
14863182 85 18343865507146983822
15477762 27 18339361872953873722
16945 1 18042387162953181592
17834072 33 18337389452610539569
17844677 252 17676207966617934909
18186145 218 17530685381877584825
20281475 54 18272649078464549345
20388580 30 18340496551721173894
20559304 39 18413671301096997856
20645477 70 18335139799969389523
21054139 6 17985815158777939535
212847 35 10375871887432132315
22224240 67 18058995281700695698
23557571 272 17168137945257527045
23559900 14 18410292531797296371
239999 70 18260548926514023091
29717793 49 18410004426224556357
3060560 45 18339369659998827852
312423 11 18341345400779090945
33824 294 18410852153172539058
42630746 31 18413388761258275152
4463277 69 18200311000891277551
495365 180 18268707388602023632
4990 188 17822007606153745593
5281201 14 18187644674584877829
6025842 7 18338517542376008605
633830 44 18186513286068318907
7164475 11 18270402685567115737
7364860 26 18411139156088664008
8272917 22 18411984680171506725
9709674 26 18335704936177345587
9999458 23 15792007931065353576

> <PUBCHEM_SHAPE_MULTIPOLES>
334.97
10.76
2.39
1.11
23.68
0.39
-0.19
1.99
0.01
-3.82
-0.78
-0.3
0.05
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
674.851

> <PUBCHEM_SHAPE_VOLUME>
197

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0004818 (Biotin sulfone)

Structure for BMDB0004818 (Biotin sulfone)