ContaminantDB: Showing structure for CHEM006672: METHYL TRANS-2-OCTENOATE

5364532
  -OEChem-09042104363D

27 26  0     0  0  0  0  0  0999 V2000
    3.7069   -0.8496   -0.1814 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0538    1.3667   -0.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3829   -0.2157    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9828    0.2460   -0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4687    0.1515   -0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9015   -0.1177    0.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8663   -0.2740   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4605    0.3927    0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5168   -0.4068    0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8252    0.1761   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0391   -0.4691   -0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3769   -1.3032    0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6327    0.2305    1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7302   -0.2009   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9948    1.3334   -0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4643    1.2364   -0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2340   -0.3119   -1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1665    0.3119    1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8835   -1.2065    1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5983    0.0128   -1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9196   -1.3591   -0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1503    0.2025    0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589    1.4709    0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4369   -1.4841    0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0384    0.0427   -1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6413   -1.3777   -0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4729    0.1696    0.2339 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  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 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>
5364532

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
88
34
94
10
86
18
97
11
77
74
84
68
90
31
8
61
33
7
85
27
87
53
76
55
17
69
45
82
12
78
28
95
35
93
96
6
58
48
46
89
51
52
92
42
29
9
37
83
14
1
62
63
3
40
56
38
15
24
57
54
64
47
49
43
16
22
5
60
91
50
13
41
21
71
19
32
44
75
30
65
25
26
81
80
36
39
79
59
23
4
72
20
67
73
66
70

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
10 0.71
11 0.28
2 -0.57
23 0.15
24 0.15
6 0.14
8 -0.29
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 7 hydrophobe
5 3 4 5 6 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0051DB3400000002

> <PUBCHEM_MMFF94_ENERGY>
7.2937

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 15213022630875243383
10354089 29 11025800890170345526
11062470 55 12468356847303746457
114248 4 18260266352262762255
117890 112 11241960470050670143
12251169 10 10231750098065252523
12714333 28 17022903453822004550
13690532 89 17346598573496466295
14123238 8 11312054353068378587
14252887 29 12031796872223894372
15242439 84 17967254204120548811
15477762 27 18273219660453659886
17834072 33 18130504232036382661
17834076 25 15285358418534828675
18342897 14 12107789605371385463
187816 3 18333733511548973513
200 152 18131633365742304441
20605781 2 15502096353772563719
20645477 70 18334857165204380954
20719005 15 17989487420298297363
20767249 13 15554445197893529637
20767249 213 13479137899624380183
20828058 44 13110956535474747981
21119208 17 18407759235479368127
212847 35 15502369024203642988
22485316 2 11959730465029152029
23402539 116 17988644056209542737
23402655 69 17967811626445804791
26918003 58 12103842367555162423
366044 4 16153427246763252915
42 15 12463571790021959289
42788 4 18410575080383948885
449060 50 10015859877702676250

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
12.35
0.85
0.81
5.9
0.12
-0.05
-1.91
3.48
-0.63
0.04
0.2
-0.01
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
393.027

> <PUBCHEM_SHAPE_VOLUME>
137

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006672: METHYL TRANS-2-OCTENOATE

Structure for CHEM006672: METHYL TRANS-2-OCTENOATE