Bovine Metabolome Database: Showing structure for BMDB0001485 (Octane)

356
  -OEChem-09032120053D

26 25  0     0  0  0  0  0  0999 V2000
   -0.6084   -0.4286    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6320    0.4677    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9251    0.3534    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9162   -0.3646    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1635   -0.5416   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1566    0.5275   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4429    0.2810   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4352   -0.2948   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5822   -1.0768    0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5814   -1.0883   -0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221    1.1178    0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6044    1.1188   -0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9307    1.0354   -0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9737    0.9790    0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9126   -1.0331   -0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522   -0.9984    0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1698   -1.2275    0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1320   -1.1542   -0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1575    1.2109    0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369    1.1437   -0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5183    0.8815    0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4800    0.9564   -0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3163   -0.3770   -0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3093    0.3628   -0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4807   -0.9684   -0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5011   -0.8974    0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  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 11  1  0  0  0  0
  2 12  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 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
356

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
44
45
6
43
18
8
13
39
16
14
7
33
22
19
11
4
36
28
34
32
2
25
17
3
42
5
15
29
41
37
20
35
21
40
10
26
30
24
12
27
9
31
38

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000016400000001

> <PUBCHEM_MMFF94_ENERGY>
-5.6046

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.324

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410575093263569505
14325111 11 18410575093263601995
17834076 25 16877662357402332629
190213 19 15985108521782972158
20645477 70 18200031733454378383
20719005 15 18410573989446444419
22485316 2 18131066039180505990
23402539 116 17489862722498276925
42788 4 18410575088979197196

> <PUBCHEM_SHAPE_MULTIPOLES>
164.64
9.06
0.79
0.62
0.09
0
0
-0.05
0.17
0
0
0
0
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
281.746

> <PUBCHEM_SHAPE_VOLUME>
111.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0001485 (Octane)

Structure for BMDB0001485 (Octane)