Livestock Metabolome Database: Showing structure for LMDB00568 (2-Keto-L-gluconate)

50
  -OEChem-09292105213D

23 22  0     1  0  0  0  0  0999 V2000
   -0.4114   -1.7137    0.9604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070   -0.5925    1.2915 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178   -1.0172   -1.7420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9557    1.1650   -0.5878 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3772   -1.3545   -0.3654 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7617    0.5565    0.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557    1.9666    0.3874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6628   -0.3881    0.4855 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1524   -0.2487    0.1231 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2924   -0.1133   -0.6845 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5580    1.1582   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7471   -0.3093   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4954    0.8910    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4251    0.2785    1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4436   -0.9760   -0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1673    0.8961   -1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3709    1.8919    0.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0375    1.4710   -1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7898   -2.3414    0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6532   -1.4957    1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421   -1.9229   -1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4139    0.8827    0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2756    1.3110    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
52
242
68
22
275
215
115
202
114
120
121
13
160
208
183
146
111
233
271
238
6
157
33
197
109
11
159
181
235
251
1
218
116
243
266
100
272
124
65
60
246
26
216
16
152
133
190
231
276
210
66
209
244
3
85
37
129
166
107
49
79
241
212
75
169
195
9
87
204
255
61
127
83
20
191
223
73
145
81
150
180
91
4
119
167
165
158
21
106
260
240
10
80
94
82
136
143
257
104
270
138
12
201
221
162
38
55
252
15
126
48
134
63
179
30
228
8
170
194
177
178
239
92
232
220
14
117
230
77
128
273
5
203
59
71
259
89
182
28
161
185
222
31
262
58
258
122
144
164
206
130
67
62
110
90
171
97
7
50
269
93
219
39
74
214
264
237
51
174
32
226
265
103
267
274
155
27
45
76
34
72
151
245
148
19
46
173
141
29
96
140
42
211
277
69
154
176
84
137
2
236
254
149
199
57
98
268
78
25
213
47
135
88
24
189
200
40
70
205
102
163
253
256
131
125
23
35
17
99
261
248
153
247
175
249
147
18
139
123
101
43
36
225
187
95
105
112
118
53
192
184
172
142
227
108
186
196
234
193
54
44
207
41
188
263
86
217
113
250
198
132
224
56
168
156
229
64

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 0.34
11 0.28
12 0.51
13 0.72
19 0.4
2 -0.68
20 0.4
21 0.4
22 0.4
23 0.5
3 -0.68
4 -0.68
5 -0.57
6 -0.65
7 -0.57
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 6 7 13 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
41

> <PUBCHEM_CONFORMER_ID>
0000003200000034

> <PUBCHEM_MMFF94_ENERGY>
23.0918

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.002

> <PUBCHEM_SHAPE_FINGERPRINT>
124424 183 18334572413130148056
12932764 1 18339938072670620975
14325111 11 18334013891198234123
14993402 34 17418094312955921708
15219456 202 18410860944854211283
15775835 57 17989483043436771380
16945 1 18272940401062856398
17834069 15 18186800266359724776
18186145 218 18201169771049023187
19973954 147 18411990147633420929
20201158 50 18413388726423874096
20606313 2 18272364235469081309
20645464 45 18260829319032166411
20715346 28 18261685821552824435
21028194 46 18270684280469983848
21947302 44 18342177743443823708
22096605 113 18201709682908820397
23211744 41 18411710889070779543
23402539 116 18263071258344901159
305870 269 18113892728316673699
3248919 1 17313108578753853119
4047638 21 18271248223003949097
53812653 166 18114461175801626009
57812782 119 18408886235034956057
8030462 33 15410897327610533863

> <PUBCHEM_SHAPE_MULTIPOLES>
226.45
5.58
1.54
1.07
1.08
0.19
0.18
2.2
-0.55
-0.23
-0.11
0.31
-0.33
0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
441.872

> <PUBCHEM_SHAPE_VOLUME>
134.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for LMDB00568 (2-Keto-L-gluconate)

Structure for LMDB00568 (2-Keto-L-gluconate)