Bovine Metabolome Database: Showing structure for BMDB0063788 (Asparaginylalanine)

9942455
  -OEChem-12242200533D

27 26  0     1  0  0  0  0  0999 V2000
   -0.5666   -0.6962    1.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306    1.1525   -1.4456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9717    1.7710   -0.0382 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0739    1.1978    0.2950 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9083   -0.4417   -0.2711 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3960   -2.3429   -1.0417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1633    1.3407    0.5047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4190   -0.9072   -0.7544 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0981   -0.1788    0.5061 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8090   -0.4997   -0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353   -0.6804    0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8193   -1.4771    0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9053    0.9813    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0359    0.7805   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1776   -0.3472   -1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874    0.3156    1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0786   -1.0576    0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5619   -0.7273   -1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0021   -0.4744   -1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7067   -1.2914    1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648   -2.1637    1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1488   -1.9877   -0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020   -2.8748   -0.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640   -2.6225   -1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3731    2.3004    0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9210    0.6705    0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2615    1.7746   -1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 14  1  0  0  0  0
  2 27  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 13  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9942455

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
80
185
150
134
39
200
106
257
116
147
247
22
258
144
151
212
135
157
259
158
36
37
52
141
240
166
74
70
229
6
84
210
111
146
173
191
126
235
161
131
57
129
154
47
88
65
218
170
45
136
205
114
50
252
108
100
216
201
38
253
29
219
189
245
156
92
110
177
244
66
165
54
76
163
4
217
227
78
174
179
28
130
102
181
5
69
99
107
33
62
190
204
178
72
142
160
96
220
14
91
98
51
145
122
214
139
24
215
125
7
16
198
237
32
249
242
35
153
182
167
234
148
193
121
87
195
128
149
168
120
256
137
115
225
44
228
117
203
15
226
133
236
3
25
222
231
18
30
251
196
26
197
48
140
59
132
138
23
239
221
67
109
53
238
211
83
232
124
60
202
63
34
12
183
31
248
241
118
75
186
79
164
209
94
10
187
61
171
192
95
243
213
8
71
206
9
77
155
55
152
89
207
85
194
64
46
82
101
49
40
127
224
27
159
19
104
81
254
199
250
58
223
41
143
42
180
162
2
105
97
73
86
208
230
233
11
246
176
20
113
93
172
68
188
255
184
123
43
13
175
103
90
169
56
17
119
112

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 0.06
11 0.57
13 0.57
14 0.66
19 0.37
2 -0.65
23 0.36
24 0.36
25 0.37
26 0.37
27 0.5
3 -0.57
4 -0.57
5 -0.73
6 -0.99
7 -0.8
8 0.33
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
1 7 donor
3 2 4 14 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0097B5B700000001

> <PUBCHEM_MMFF94_ENERGY>
19.87

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.733

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18114185263039828140
10857977 72 13479136774337777643
12162725 195 18335134280519695634
122479 349 18334300859491097857
12932764 1 18131067194569010754
15669948 3 18200865283484845783
15775835 57 18411420600552152249
1741750 31 18202001031772472291
177051 138 8142085359917897616
18186145 218 18040713628192011826
20279233 1 15123784093990742574
20645476 183 18272368697903165903
20645477 56 18273216425689268640
20653085 51 18339649944778947827
20711983 171 18272366460340826855
20715346 28 14707194514109232442
21524375 3 18268986497578800123
22094290 62 18264201422526417098
23402539 116 18200300143636102599
23557571 272 17845655996427413324
23598291 2 18336529561182174950
3248919 1 17822285846814522778
581208 293 12103554291245444170
88987 49 17845637253142875202
9939556 21 18411127026879590898

> <PUBCHEM_SHAPE_MULTIPOLES>
249.69
6.76
1.85
1.06
0.79
0.27
0.04
-3.22
-0.45
-0.41
0.28
0.22
0.18
-1.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
485.429

> <PUBCHEM_SHAPE_VOLUME>
149.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0063788 (Asparaginylalanine)

Structure for BMDB0063788 (Asparaginylalanine)