ContaminantDB: Showing structure for CHEM005683: ETHYL CIS-4-OCTENOATE

5352770
  -OEChem-10091915353D

30 29  0     0  0  0  0  0  0999 V2000
   -2.7606    0.0424    0.4202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6715   -0.4289   -1.5575 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9002   -0.1726    0.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6385    1.0048   -0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279   -0.8785   -0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5863    0.8929    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7400    1.2968    0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    1.8220   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8831   -2.3733    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7057    0.0818   -0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9130   -0.6677   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9856   -0.6197    1.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3933   -0.2913    1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9277   -0.6661    0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9868    0.0065   -1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3532    1.4866   -1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7256   -0.4249   -0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2687   -0.7331   -1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9765    1.8945    0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3091    0.4133    1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4955    1.9622    1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893    2.8997   -0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4865   -2.8278   -0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3783   -2.5619    0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9074   -2.8692    0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2839   -0.2000   -0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6417   -1.7092   -0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8831   -1.1543    0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6231   -1.0677    1.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2546    0.4166    1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5352770

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.66
11 0.28
2 -0.57
21 0.15
22 0.15
3 0.14
4 0.14
6 0.06
7 -0.29
8 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
0051AD4200000001

> <PUBCHEM_MMFF94_ENERGY>
3.9523

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 8214147330975912673
122479 349 10879406431996805836
12616999 72 17968385636441180004
12932764 1 17988072408805221028
13533116 47 18341615957959296499
13675066 3 18341325660856099953
14123255 352 9727051176015972202
14251710 61 18335139765266876626
14251731 5 18195810653029416710
14251732 14 14635451428063268251
14252887 29 18334572469080969072
14366163 111 8862673382514979759
14455015 7 18113908164903798283
177051 138 18408885152587295929
17959699 21 8790616900757822839
19782 4 11527941244762949642
20231682 184 11169918273290780176
20432913 95 18408606993541505515
20449540 30 8141501557966741781
20645477 70 18261662766194688479
20724930 31 18259983760900496906
20767249 442 11312054353110570146
20871998 22 18337103484929576488
20871999 31 16515686602435772892
212916 134 15195288612315826159
21354914 76 18411138026264195826
22926399 37 7925908188474235391
22959321 54 8935003680663074550
23557571 272 14996547517629483172
23590187 173 10591768657730799435
328317 168 9511168638521284835
4072396 5 17346325873665390753
42 15 18343587347673710673
43658 37 8069728681780100990
4416823 128 18337953381616206634
94968 8 18187366511043750618

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
9.27
1.84
1.02
6.85
0.42
-0.12
5.37
2.37
-2.62
0
0.42
0.04
0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
431.77

> <PUBCHEM_SHAPE_VOLUME>
149.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005683: ETHYL CIS-4-OCTENOATE

Structure for CHEM005683: ETHYL CIS-4-OCTENOATE