Bovine Metabolome Database: Showing structure for BMDB0063748 (Alanylasparagine)

1549440
  -OEChem-12242200233D

27 26  0     1  0  0  0  0  0999 V2000
    1.8850    0.2362    1.6648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9418   -2.4682   -0.6634 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7848   -1.6237    0.3874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8566    0.8874   -1.4569 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4585   -0.2876   -0.0890 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6903    1.3567   -0.1795 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.6932    2.5604   -0.1215 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.5330    0.7165 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7510    0.2752   -0.5904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4552    0.7866    0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6758    0.0816    0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517   -0.9998   -0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5571   -1.6566    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0093    1.3846   -0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3862   -0.9089    1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3075    0.6131   -1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7862    1.5278    1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2931    0.6363    1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3737   -0.3709   -1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4149    1.5179   -0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1689    1.1314    0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956    2.2483   -0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0317   -1.3314    0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8998   -1.8124   -1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3311   -0.8557   -1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1146    3.0730   -0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8034    2.9560    0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 14  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
1549440

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
111
43
151
139
128
102
138
25
96
115
106
92
149
157
75
141
67
29
69
101
153
30
112
160
127
110
78
39
52
116
142
131
97
55
15
119
145
130
146
113
135
90
65
77
154
54
105
48
47
24
51
123
74
62
109
44
158
83
104
126
72
144
159
136
66
49
61
94
120
155
79
64
91
31
56
87
99
9
93
132
129
143
148
28
3
45
34
10
150
103
7
140
33
2
124
18
80
117
122
125
58
121
156
152
60
84
26
89
35
63
36
14
114
108
98
42
85
82
81
68
20
6
76
133
13
73
95
70
59
46
11
8
32
137
12
5
57
86
23
17
41
147
71
134
38
100
107
37
22
19
53
88
50
16
118
27
4
21
40

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 0.06
11 0.57
13 0.91
14 0.57
19 0.37
2 -0.9
20 0.45
21 0.45
22 0.45
26 0.37
27 0.37
3 -0.9
4 -0.57
5 -0.73
6 -0.85
7 -0.8
8 0.19
9 0.56

> <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 3 13 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>
0017A48000000001

> <PUBCHEM_MMFF94_ENERGY>
22.4217

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.727

> <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 18265624173719937601
12138202 97 18342457015044166070
12173636 292 18411420587815047573
12186901 62 18261968370255606463
12716758 59 18342171150663606930
12932764 1 18187938265637722810
13024252 1 16443063941305231915
13380536 127 18188479285277173362
15775835 57 17894913975370119500
16945 1 18338223972876900483
19837323 101 18341036446406064713
20645477 56 18411139134408157760
20653085 51 18335144137459174960
20671657 1 17972030340881940874
20711985 344 18337101380031663315
21296965 12 17750796545606009565
21524375 3 18043810871033027769
22802520 49 18202004304801458192
23557571 272 18340781437250291548
23559900 14 18130508514810178390
25 1 17910679769679736033
3248919 1 17917715673809134680
58051976 100 18334865978529837934
6333449 129 18409729568853614308
74978 22 18410292467715645520
8030462 33 17167859790110908474
81228 2 18266731562259706059
88987 49 18338780278542087536
93112 12 18411143506937630988

> <PUBCHEM_SHAPE_MULTIPOLES>
249.69
5.45
2.21
1.12
4.35
0.27
-0.12
-1.3
0.96
-1.96
0.39
0.1
-0.11
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
486.964

> <PUBCHEM_SHAPE_VOLUME>
149

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0063748 (Alanylasparagine)

Structure for BMDB0063748 (Alanylasparagine)