Bovine Metabolome Database: Showing structure for BMDB0064085 (Threonylthreonine)

156908027
  -OEChem-12282219073D

31 30  0     1  0  0  0  0  0999 V2000
   -2.5947   -0.6546    1.6955 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860    0.8466    1.7745 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398   -0.2646   -1.8182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147    2.0979    0.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6665    1.9808   -0.9388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2692   -0.4905    0.1447 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876   -1.7324   -0.6950 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5418   -0.0961   -0.4107 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1062   -0.9752    0.1933 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7263   -0.7895    0.2806 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8464    0.2163    0.8257 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8867   -0.5424   -0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708   -2.2725   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3435    1.2601   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7123    1.4159   -0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5391   -0.3781   -1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651   -1.6453    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6651   -0.2981   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7073   -0.1651    1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -0.6588    1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914   -2.8343    0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0043   -2.4322   -1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7320   -2.6963    0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5094    1.7580   -0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0078    0.8255   -0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8945    2.0481    0.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5122   -2.5777   -1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8086   -2.0442   -0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5598    0.2952    1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863    1.5689    2.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600    3.0675    0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 29  1  0  0  0  0
  2 11  1  0  0  0  0
  2 30  1  0  0  0  0
  3 12  2  0  0  0  0
  4 15  1  0  0  0  0
  4 31  1  0  0  0  0
  5 15  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
156908027

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
92
98
69
22
88
100
41
72
78
73
26
105
123
18
112
111
7
55
64
42
38
109
97
122
121
114
24
126
102
130
108
128
43
52
99
101
3
58
76
83
67
87
65
86
49
79
70
124
116
90
85
125
82
117
110
81
30
32
96
48
115
12
46
39
113
61
27
63
80
107
62
21
119
91
56
127
19
11
23
20
57
44
36
75
16
84
50
94
71
53
4
47
74
118
28
103
68
25
14
2
54
31
66
89
51
37
15
9
40
77
93
129
34
8
60
59
95
35
29
10
104
106
45
120
17
5
6
33

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 0.28
11 0.28
12 0.57
15 0.66
2 -0.68
20 0.37
27 0.36
28 0.36
29 0.4
3 -0.57
30 0.4
31 0.5
4 -0.65
5 -0.57
6 -0.73
7 -0.99
8 0.36
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
3 4 5 15 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
095A39FB00000001

> <PUBCHEM_MMFF94_ENERGY>
19.9809

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.888

> <PUBCHEM_SHAPE_FINGERPRINT>
107287 299 17989489640854366316
10857977 72 18338228370764902657
11132069 177 18199181982785281018
12138202 97 18263347123688076293
124424 183 18055345834761705102
12500047 106 18044090151022734238
12716758 59 18263922142462481031
13083527 12 17907000030963732527
13294875 104 16536772761540081740
13380536 127 18040149625981964272
13538477 17 17023198071710007081
13693222 15 18411418435909682115
13764800 53 18337108973454766665
13839132 238 18335697204898479004
14178342 30 17240481377457505506
14289901 80 18334572469022816690
14648413 74 18267300941794805004
14787075 74 16665724009436980528
15219456 202 18343018861422990192
15375462 6 18412543236558052654
15653759 3 18338519642741512898
16945 1 18198328744640331716
17844478 74 18342461464688183528
18186145 218 18050554154487672253
18380122 1 18272650194307038655
19049666 15 18197778791305641714
19973954 147 18340485565210693748
20511035 2 18057868165959561044
20715346 28 18341889667255204078
21501502 16 18342176635352603008
21524375 3 17538839188204997749
22802520 49 18199475363638241388
23419403 2 17414403368749448659
23557571 272 18341619230249466229
23559900 14 18265605503523553638
25610 171 18336818723828202449
2748010 2 18341327816612976628
31174 14 17988925616821673507
6049 1 18342183228312168230
6333449 129 18337669703189339469
74978 22 18191865626392824614
81228 2 18260836981881498457
8809292 202 18196935465850012862
88987 49 18041564637232909157

> <PUBCHEM_SHAPE_MULTIPOLES>
269.38
5.62
2.08
1.28
1.05
0.33
0.2
-0.82
0.67
-1.09
-0.32
0.19
0.03
0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
519.998

> <PUBCHEM_SHAPE_VOLUME>
163.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0064085 (Threonylthreonine)

Structure for BMDB0064085 (Threonylthreonine)