Livestock Metabolome Database: Showing structure for LMDB00577 (1-Pentanol)

6276
  -OEChem-09042100423D

18 17  0     0  0  0  0  0  0999 V2000
    3.0664    0.2470   -0.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6349   -0.3969    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6762    0.3859    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8422    0.5402    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8838   -0.5404   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1493   -0.2359   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6790   -1.0344    0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6700   -1.0597   -0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7330    1.0406    0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134    1.0511   -0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8261    1.1891    0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7933    1.1904   -0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8805   -1.1880   -0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095   -1.1718    0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2109   -0.8695   -0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2449   -0.8746    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9992    0.4536   -0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0506    0.7804   -0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6276

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
18 0.4
5 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
0000188400000001

> <PUBCHEM_MMFF94_ENERGY>
-1.998

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 16008465434686490815
14325111 11 18410575063341307691
14390081 3 18411979156775070280
16714656 1 18410572881608600263
29004967 10 18410016519960970234
5460574 1 9223229645825110539

> <PUBCHEM_SHAPE_MULTIPOLES>
117.61
4.85
0.77
0.6
0.04
0.01
0
0.09
0.07
-0.03
0
-0.05
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
198.371

> <PUBCHEM_SHAPE_VOLUME>
80.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for LMDB00577 (1-Pentanol)

Structure for LMDB00577 (1-Pentanol)