Bovine Metabolome Database: Showing structure for BMDB0096216 (3',5'-Diiodo-L-thyronine 4'-O-sulfate)

131769814
  -OEChem-10191916343D

39 40  0     1  0  0  0  0  0999 V2000
   -2.0098   -1.8461   -2.3422 I   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0986    1.9891    1.2623 I   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6132   -1.7586    0.4998 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0435    2.7030   -0.2564 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1458   -1.9863   -0.7245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4195   -0.5618   -0.6074 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3606   -2.9747    0.9164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5448   -2.8570   -0.2684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3253   -2.3730    0.7642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3961   -1.2175    1.5958 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5815   -1.5962    0.0793 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0500    0.2249    0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2718   -1.0171   -0.2107 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7138    0.8869    0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971    1.8845   -0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5971    0.4996    1.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2470    2.1079   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    2.4951   -0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3637    1.1101    0.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2455   -2.1027    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720    1.8868   -0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2451    2.2350    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0225    0.7167   -1.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3192    0.2431   -0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1462   -0.1051   -1.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3688    1.4133    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8491    0.9582    0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1187   -0.0412    1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2339   -0.7580   -1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4595    2.1928   -1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6753   -0.2701    1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786    3.2709   -1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5162    0.8047    1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7672   -2.3646   -0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3084   -0.9023   -0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2647    3.1507    0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1168    0.4540   -1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4794   -2.6786   -0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7645   -3.6630    0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4 17  1  0  0  0  0
  4 21  1  0  0  0  0
  5 20  1  0  0  0  0
  5 38  1  0  0  0  0
  6 24  1  0  0  0  0
  7 20  2  0  0  0  0
  8 39  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 20  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 26  1  0  0  0  0
 22 36  1  0  0  0  0
 23 25  2  0  0  0  0
 23 37  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131769814

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
62
37
42
22
94
73
23
44
48
10
45
75
6
2
99
81
85
57
7
82
58
39
5
30
74
46
89
9
87
36
69
40
35
95
65
76
17
70
12
64
91
72
68
83
38
80
88
98
13
52
93
54
49
63
67
50
28
66
86
34
16
61
31
18
96
78
27
100
41
51
25
97
84
33
19
101
14
60
59
55
8
20
71
29
90
4
21
3
92
32
24
56
77
43
79
47
53
11
15
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.08
10 -0.65
11 -0.99
12 0.14
13 0.33
14 -0.14
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 -0.15
2 -0.08
20 0.66
21 0.08
22 -0.15
23 -0.15
24 0.08
25 0.08
26 0.08
3 1.67
30 0.15
31 0.15
32 0.15
33 0.15
34 0.36
35 0.36
36 0.15
37 0.15
38 0.5
39 0.5
4 -0.17
5 -0.65
6 -0.27
7 -0.57
8 -0.68
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 hydrophobe
1 10 acceptor
1 11 cation
1 11 donor
1 2 hydrophobe
1 4 acceptor
1 5 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 5 7 20 anion
4 3 8 9 10 anion
6 14 15 16 17 18 19 rings
6 21 22 23 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
07DAA5D600000001

> <PUBCHEM_MMFF94_ENERGY>
74.9787

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.164

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 10881396526151915548
11135609 12 18408884031943677728
11315621 136 18260550056533266852
11595378 159 15051465876873742282
117089 54 18409739481723432450
12107183 9 18339653218066754473
12422481 6 17846218821631708734
12596602 18 16988003928285890018
13402501 40 18408603673474386818
13533116 47 18267584783325012497
13551218 46 18341051908425740295
14420673 8 18198628730994770510
15064986 96 17774450365071995215
15510800 12 17751082616546471811
15537594 2 17822293427046685457
15799311 1 18262821629848914240
16110190 28 18272089383558424172
16728300 4 18413389848244106423
17492 89 18409728490848601388
1813 80 17894913992982804748
19301679 30 18339091501143298331
193927 3 18187364371854670545
20554085 129 16127809635644373641
20764821 26 18333452049521150434
20775530 9 18340192043077590782
21033648 29 14261360141232284569
21403212 168 18198064678000106585
22907989 373 13045930297106545237
22950370 63 18408606954781746104
235170 7 15141247551433495194
23559900 14 18336818732723987921
312425 54 18201154360690931472
338550 245 18411140259720835270
46194498 28 17458341992157541164
463206 1 18270955860248466854
5104073 3 18201720664940087656
7970288 3 18266174114175611099
9981440 41 17489034739299092161
999808 66 18411424990436139554

> <PUBCHEM_SHAPE_MULTIPOLES>
516.72
14.1
3.65
1.48
6.4
0.96
0.38
7.53
-4.95
-0.97
0.08
-1.16
0.58
-1.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
1044.479

> <PUBCHEM_SHAPE_VOLUME>
307.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0096216 (3',5'-Diiodo-L-thyronine 4'-O-sulfate)

Structure for BMDB0096216 (3',5'-Diiodo-L-thyronine 4'-O-sulfate)