Bovine Metabolome Database: Showing structure for BMDB0063896 (Hydroxyprolyl-Alanine)

61156985
  -OEChem-09042101423D

28 28  0     1  0  0  0  0  0999 V2000
   -3.1893   -1.3511    1.2749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2718    1.6119    1.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6061   -1.7816   -0.5809 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2742   -0.8040    0.5920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5568    1.1749   -0.1320 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9601    0.2567   -0.3734 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3994    0.4648   -0.6933 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7146   -1.0269   -0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1550   -1.0944   -0.1248 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7045    0.2939   -0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1973    0.8451    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2625    0.4810    0.2111 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9362    1.6778   -0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497   -0.7482    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2467    0.7674   -1.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6521   -1.4558   -1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0375   -1.5850    0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7344   -1.8733   -0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0172    0.3950   -1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5405    0.5545    0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835    2.0789   -0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9061   -0.3409   -1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1193    0.6775    1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7995   -2.2303    1.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0977    1.5034   -1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3235    2.5801   -0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9127    1.8782    0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2136   -2.5502   -0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 24  1  0  0  0  0
  2 11  2  0  0  0  0
  3 14  1  0  0  0  0
  3 28  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61156985

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 0.27
11 0.57
12 0.36
14 0.66
2 -0.57
21 0.36
22 0.37
24 0.4
28 0.5
3 -0.65
4 -0.57
5 -0.9
6 -0.73
7 0.33
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 donor
3 3 4 14 anion
5 5 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03A52E7900000001

> <PUBCHEM_MMFF94_ENERGY>
21.6933

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.808

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18273210889429003353
10922523 26 18335697230488993501
11769659 78 18335415794124679759
124424 183 18343294860548682589
12932764 1 17846214522263936973
13296908 3 18261109703145128105
13705890 14 17967812781997833188
14144814 61 18201720677819213917
14252887 29 17775569715406619894
14325111 11 18408321107338118909
14350558 41 18410295804752279860
15375462 189 18128261275138295227
17834074 16 18408323289192139051
18186145 218 17095515214568505037
19107657 162 18187367670310530043
19422 9 18408044034855763373
20201158 50 18411416189705200230
20279233 1 18201716245328588175
20281407 28 18341049726360560845
20281475 54 18341049743645964143
20645477 70 18411975866798525407
21501925 9 18412254039361849992
22485316 2 18341045319650262229
23402539 116 17917419918530739525
23463225 33 18342174449208981326
23557571 272 17385990814955076069
23559900 14 18409721872694485864
26918003 58 18409440371815686954
4921388 177 16153718638798487555
7364860 26 18341046423805510540
9709674 26 18410294704914156606

> <PUBCHEM_SHAPE_MULTIPOLES>
254.67
7.3
1.69
0.89
1.68
0.03
-0.13
1.98
-0.4
0.52
-0.05
-0.28
0.05
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
510.403

> <PUBCHEM_SHAPE_VOLUME>
150.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0063896 (Hydroxyprolyl-Alanine)

Structure for BMDB0063896 (Hydroxyprolyl-Alanine)