Livestock Metabolome Database: Showing structure for LMDB01091 (3-Deoxyglucitol)

54286255
  -OEChem-10111911343D

25 24  0     1  0  0  0  0  0999 V2000
   -0.4050    1.3553    1.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9513   -1.3521   -0.8083 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9274   -1.2975    0.6859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2330    0.0862   -0.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8279    0.9344   -0.7763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4720    0.3172    0.1135 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6086   -0.7362    0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8827   -0.2927    0.1459 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0498   -0.2022    0.4085 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9645    0.7335   -0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4947    0.4540   -0.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948    0.7606   -0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165   -1.1908    1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5433   -1.5574   -0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0977   -0.7272    1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1837    0.5139    1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8162    1.1434   -1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9823    1.5513    0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585    1.3046   -1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4768   -0.2717   -1.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5529    0.9551    1.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7680   -0.9758   -1.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6729   -1.6669    1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8990    0.7597   -0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0653    1.3348   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54286255

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 0.28
11 0.28
2 -0.68
21 0.4
22 0.4
23 0.4
24 0.4
25 0.4
3 -0.68
4 -0.68
5 -0.68
6 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
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 5 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
1

> <PUBCHEM_CONFORMER_ID>
033C57AF00000001

> <PUBCHEM_MMFF94_ENERGY>
20.5499

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.767

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18260550030241269181
12897270 3 17989212555318459844
12932764 1 18342453772375415033
14325111 11 18040436585595001563
14993402 34 18060136548742066477
15310529 11 18040713649867022549
15775835 57 18260833717342376364
18186145 218 16371004066402143411
20201158 50 15769785640951648638
20279233 1 16415474961039030326
20645476 183 18410295851775816039
20653085 51 17677052309136469221
20711985 344 16701195066192261024
20871999 31 17916304012163410455
21119208 17 18411144632045034828
21293036 1 18201441393402424829
23552423 10 18196365051306832073
3248919 1 16200148819852696978

> <PUBCHEM_SHAPE_MULTIPOLES>
197.03
6.38
1.2
0.91
0.96
0.11
0.01
-0.77
-1.29
-0.36
0.04
-0.22
-0.08
-0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
364.034

> <PUBCHEM_SHAPE_VOLUME>
124.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for LMDB01091 (3-Deoxyglucitol)

Structure for LMDB01091 (3-Deoxyglucitol)