ContaminantDB: Showing structure for CHEM006653: 4-METHYL-2-(METHYLTHIOMETHYL)-2-HEXENAL

71587376
  -OEChem-10091916083D

27 26  0     1  0  0  0  0  0999 V2000
   -2.8214    0.6541    0.8061 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3339   -2.3752   -0.5806 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9717   -0.1475    0.4403 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1735    0.7384    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6603    0.4844    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9620   -0.3850    1.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3004    0.9632   -1.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4690   -0.1589   -0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864    0.4661   -0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3919   -1.6478   -0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2654    1.4081    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512   -1.0971   -0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1051    1.7124    0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0975    0.2669    0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6227    1.5726    0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491    0.5547    2.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8990   -0.8517    2.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1440   -1.0498    2.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    1.5249   -1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3672    0.0104   -1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2076    1.5363   -1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6187    1.4581   -1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124   -0.1310   -1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5387   -2.1196    0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0265    1.6036    0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6884    0.7338   -0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9926    2.3567   -0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  2  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71587376

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.46
10 0.5
11 0.23
15 0.15
2 -0.57
24 0.06
3 0.14
5 -0.29
8 -0.12
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
1 2 acceptor
1 6 hydrophobe
1 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0444563000000004

> <PUBCHEM_MMFF94_ENERGY>
14.7922

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 17988933296360413959
12932741 1 17131550664818728226
12932764 1 18040985276494526460
13380535 21 18410864269349185822
14252887 29 13190630403587917537
14648413 74 17630884005075914328
14993402 34 18411704291943068733
15775835 57 18261111880662119569
17834072 14 8934719920700458775
18186145 218 17132112425150715201
20653085 51 15913329108782526019
20711985 327 11963684334543671645
20711985 344 18125151894920797623
21930827 45 18131064973886198202
22959321 28 17385438821568598252
23235685 24 18272087184313693897
23526113 38 16702032954451089380
23557571 272 17914339223987835072
23598294 1 18337106890411400563
2748010 2 17327147985226221742
276578 36 18271526394844808779
81228 2 17983840457496085295
81539 233 18263925441287482327
88987 49 18200017573162883282

> <PUBCHEM_SHAPE_MULTIPOLES>
224.36
6.27
1.65
1.32
2.69
0.96
0.42
-3.84
0.11
0.66
-0.5
-0.88
0.1
-0.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
402.887

> <PUBCHEM_SHAPE_VOLUME>
146.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006653: 4-METHYL-2-(METHYLTHIOMETHYL)-2-HEXENAL

Structure for CHEM006653: 4-METHYL-2-(METHYLTHIOMETHYL)-2-HEXENAL