Livestock Metabolome Database: Showing structure for LMDB00818 ((E)-4-Octene)

5357253
  -OEChem-10111910533D

24 23  0     0  0  0  0  0  0999 V2000
    1.8718   -0.5622   -0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8605    0.5546    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9545    0.5102   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9654   -0.5019    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5254    0.0510   -0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5173   -0.0676    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3160   -0.1047    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3246    0.1206   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1096   -1.2364   -1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538   -1.1749    0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8627    1.1099   -0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0596    1.2813    0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0112    1.0966   -0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7023    1.2078    0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0018   -1.0279    1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7523   -1.2537   -0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4097    0.6128   -1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3992   -0.6255    1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0759    0.6787    0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6147   -0.7847   -0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3046   -0.6666    1.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5844    0.8554    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1005   -0.6514   -0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3345    0.6220   -1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  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  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5 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 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5357253

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
20
14
5
15
1
23
7
21
8
19
6
22
16
9
18
17
10
13
12
11
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 0.14
17 0.15
18 0.15
2 0.14
5 -0.29
6 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 7 hydrophobe
1 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
0051BEC500000002

> <PUBCHEM_MMFF94_ENERGY>
-4.4077

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18114181938650524037
12932764 1 12607117349058804884
14123238 8 9151170956633832202
14325111 11 18271810094461552294
17834076 25 18334014990730967357
190213 19 14117520947585596585
20211469 26 18259984864153242892
20645477 70 18270399373973146791
20719005 15 18411700997745038735
21293036 1 15339119048106803104
22485316 2 16702301239435606127
23402539 116 18040989649055888751
5460574 1 8935000360579267735

> <PUBCHEM_SHAPE_MULTIPOLES>
164.64
8.41
0.76
0.68
0.08
0
0
-0.04
0.16
0
0
-0.02
0
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
287.858

> <PUBCHEM_SHAPE_VOLUME>
107.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for LMDB00818 ((E)-4-Octene)

Structure for LMDB00818 ((E)-4-Octene)