Bovine Metabolome Database: Showing structure for BMDB0063804 (Asparaginyl-Threonine)

18218186
  -OEChem-09042101363D

31 30  0     1  0  0  0  0  0999 V2000
    3.2985   -0.3142   -1.4619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7924   -0.1792    1.6221 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792    2.3038    1.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3343    2.0348   -0.9012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3456    1.4001   -0.7306 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6706   -0.5504   -0.1428 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5054   -2.7361   -0.0619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5074    1.0857   -0.0161 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8381    0.0658    0.4453 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1521   -0.5381   -0.0604 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6207   -1.3065   -0.3570 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5577   -0.6223    0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0359   -0.8205   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2564   -2.0342    0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635    1.5502    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2275    0.6610   -0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7639   -0.0608    1.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9882   -0.0261    0.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4125   -1.1303   -1.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485   -0.8932   -1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2723   -0.9965    1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7708   -1.3721   -0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5106   -2.5982   -0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1298   -2.2541    1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2356   -2.4101   -0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5961   -3.0765   -0.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1999   -3.2527   -0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -0.6835   -1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495    3.2618    0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2214    0.4569    0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7788    2.0538   -0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 28  1  0  0  0  0
  2 12  2  0  0  0  0
  3 15  1  0  0  0  0
  3 29  1  0  0  0  0
  4 15  2  0  0  0  0
  5 16  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 16  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18218186

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
122
101
131
20
80
76
145
83
124
92
14
85
90
132
18
57
89
65
73
82
105
37
130
46
9
69
149
139
128
8
97
71
98
119
32
117
3
148
134
70
61
39
40
94
51
55
36
43
67
107
25
87
54
16
133
49
26
146
19
42
35
63
74
72
10
99
79
140
91
27
136
5
108
103
12
135
84
114
6
111
104
75
120
143
144
59
125
88
2
142
62
110
58
118
102
45
126
147
64
77
56
66
30
29
47
137
28
109
123
95
138
113
48
33
11
52
38
60
106
96
22
31
116
34
78
86
150
53
127
121
13
4
115
23
81
21
68
141
50
44
129
112
93
100
24
7
41
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.68
10 0.28
11 0.33
12 0.57
13 0.06
15 0.66
16 0.57
2 -0.57
20 0.37
26 0.36
27 0.36
28 0.4
29 0.5
3 -0.65
30 0.37
31 0.37
4 -0.57
5 -0.57
6 -0.73
7 -0.99
8 -0.8
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
1 8 donor
3 3 4 15 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0115FCCA00000001

> <PUBCHEM_MMFF94_ENERGY>
22.9294

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.884

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18340482386755449273
10922523 26 18409726291872539215
11715629 250 18264762332375582513
12932764 1 18338244876234901202
14648413 74 18337672026566186626
15279308 100 18410577305324889798
15775835 57 18113902624232351877
16945 1 18411974741548586099
17041 50 18271816717680872662
18186145 218 18272651234058149099
18511873 20 18410571756169088499
19973954 147 18263078992921364693
20233049 118 18334575690348327084
20645477 56 18338230569951857465
20653085 51 18335424594881947547
20671657 1 18335145327128530668
21069387 34 16487263131604316206
21501502 16 18338230595426197127
21524375 3 18189049811896029603
22094290 62 18408880724533880019
22802520 49 18335142037346624939
23402539 116 18199454490054855023
23419403 2 17197937897198963376
23557571 272 18125998506152235465
23559900 14 18059849559259644978
2748010 2 18267025140111326146
58051976 100 18341612646334172615
58051976 378 17907854359814382902
6049 1 18262811794410898795
7364860 26 18271240638059874160
74978 22 18413392059339562282
7832392 63 18337105760766299885
81228 2 17899129696720458835
93112 12 18411981394431919519
9882013 296 11746945273903153371
9939556 21 18411696633900244391

> <PUBCHEM_SHAPE_MULTIPOLES>
284.98
6.65
2.37
1
2.76
0.07
0.07
-0.34
-0.86
-0.65
0.04
-0.41
-0.2
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
557.09

> <PUBCHEM_SHAPE_VOLUME>
169.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0063804 (Asparaginyl-Threonine)

Structure for BMDB0063804 (Asparaginyl-Threonine)