Livestock Metabolome Database: Showing structure for LMDB00576 (1-Hexanol)

8103
  -OEChem-09042100413D

21 20  0     0  0  0  0  0  0999 V2000
    3.6923    0.3597    0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0287   -0.4733    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2601    0.3536    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2971    0.3784    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5294   -0.4992    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5505   -0.4855   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7790    0.3663   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323   -1.1130   -0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0335   -1.1422    0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2587    1.0084    0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700    1.0080   -0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3159    1.0081    0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995    1.0698   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241   -1.1828   -0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5558   -1.1144    0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996   -1.1703    0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875   -1.0748   -0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6754   -0.2616   -0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8285    1.0442    0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7964    0.9673   -0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676    0.8564    0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8103

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
22
28
7
31
14
29
15
30
3
17
8
10
13
21
12
20
27
2
24
25
19
26
9
16
18
5
4
11
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
21 0.4
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 7 hydrophobe
4 2 3 4 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
00001FA700000001

> <PUBCHEM_MMFF94_ENERGY>
-1.9507

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410575088973896449
12932764 1 15574703742379272995
14325111 11 18410575084731819587
14390081 3 18412260627752102313
20719005 15 18409730664560761651
5460574 1 9079116656893887978

> <PUBCHEM_SHAPE_MULTIPOLES>
138.19
6.57
0.78
0.6
0.05
0.03
0
-0.6
0.07
-0.04
0
-0.05
0.01
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
235.815

> <PUBCHEM_SHAPE_VOLUME>
93.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for LMDB00576 (1-Hexanol)

Structure for LMDB00576 (1-Hexanol)