ContaminantDB: Showing structure for CHEM005685: ETHYL TRANS-2-OCTENOATE

5364399
  -OEChem-10111911123D

30 29  0     0  0  0  0  0  0999 V2000
   -3.2542   -0.5108   -0.0805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708    1.5873    0.4875 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8698   -0.2252   -0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4904    0.2027    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9521   -0.1971    0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130    0.1800   -0.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3312   -0.5888    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0756    0.6632   -0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0306   -0.0920   -0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3102    0.4603    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5694   -0.1506    0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4969   -1.3292    0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8025   -1.2381   -0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1677    0.4361   -1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1896   -0.4589    0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5636    1.2139    0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0084    0.8099    1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6683   -0.8746    1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7252    0.8251   -1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3334   -0.8358   -1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0614   -0.5516    1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3230   -1.6056   -0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6645    0.0929   -0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392    1.6851   -0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0127   -1.1118   -0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5413    0.1181    1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9250    0.7066   -0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5133   -1.0879    0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5214   -1.6210   -0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1440   -2.1998    0.7125 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 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 24  1  0  0  0  0
  9 10  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>
5364399

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
57
81
42
49
93
86
82
62
33
102
8
1
52
10
70
38
83
88
6
68
54
94
26
99
84
66
98
3
58
90
74
67
78
18
76
95
16
64
36
4
30
12
61
87
92
59
39
96
5
50
35
72
27
41
7
106
51
11
48
63
23
103
100
75
43
44
9
28
60
29
32
101
17
15
65
20
73
14
53
55
97
31
24
77
105
47
25
107
56
91
19
37
34
22
21
13
80
85
104
89
45
46
40
71
69
79

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
10 0.71
11 0.28
2 -0.57
24 0.15
25 0.15
6 0.14
8 -0.29
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 7 hydrophobe
5 3 4 5 6 8 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>
0051DAAF00000002

> <PUBCHEM_MMFF94_ENERGY>
5.0084

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 12175623992458504410
10354089 29 15554448509471713386
12670543 26 13118270465163254418
12714333 28 8646769993529303958
13690532 89 17676206883367947111
14123238 8 17704071798208614012
1420 363 18343867718886180174
14911166 2 12829488159938824333
15048467 5 10807938162810949114
15242439 84 12757152385396203844
15501527 16 14333405657779510082
17834072 33 18187087290792884716
17834072 8 12396299261724085694
17834076 25 12031786963792221718
187816 3 13695586650408578181
19433438 28 18059850654376033280
200 152 16950279607069486885
20281389 69 11743845745987139866
20526848 3 11383841480147236723
20645477 56 15697996318923871900
20645477 70 14779813933145925696
20724930 69 11959729374007154156
20767249 13 17095241415193977566
20767249 213 12175623979847941627
21119208 17 11097857389012510454
22224240 67 16056880252094768055
23402539 116 18411978066385925925
23402655 69 9367348128489120028
23559900 14 13768217133144050876
42 15 18411702084208214900
42788 4 18408322190007312076
449060 50 16702301248278819724
49783359 22 18411980260523720930

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
14.34
1.03
0.8
6.54
0.05
-0.03
-5.92
2.7
-1.03
0.09
0.27
0.04
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
430.788

> <PUBCHEM_SHAPE_VOLUME>
149.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005685: ETHYL TRANS-2-OCTENOATE

Structure for CHEM005685: ETHYL TRANS-2-OCTENOATE