Livestock Metabolome Database: Showing structure for LMDB00678 (Heptanal)

8130
  -OEChem-09042103453D

22 21  0     0  0  0  0  0  0999 V2000
    3.3867    1.0806   -0.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354   -0.6544    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7034    0.3339    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8104    0.0765    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0470   -0.3927   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9942   -0.8850   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2110    0.5845    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3053   -0.1434    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6072   -1.3210    0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5928   -1.2827   -0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6190    1.0134   -0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6544    0.9494    0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703    0.6985    0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8654    0.7612   -0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1100   -0.9892   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1305   -1.0867    0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9632   -1.5023   -0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9791   -1.5471    0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1616    0.0437   -0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1749    1.2746   -0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1956    1.1731    0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2099   -0.7746    0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 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
M  END
> <PUBCHEM_COMPOUND_CID>
8130

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
22 0.06
6 0.06
8 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_CONFORMER_ID>
00001FC200000001

> <PUBCHEM_MMFF94_ENERGY>
-2.0981

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18409449180746118607
12932764 1 15769483245073291463
14325111 11 18410573981057145283
14390081 3 18409448089755899144
170605 34 18408041810194735322
190213 19 17346881147710504619
20645477 70 18200031733586253663
20719005 15 18410575089337958283
21293036 1 16200431385851145530
5460574 1 9223229650125527978

> <PUBCHEM_SHAPE_MULTIPOLES>
158.77
7.59
0.95
0.61
2.23
0.04
0
1.64
0.06
-0.34
0
0.04
-0.01
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
278.827

> <PUBCHEM_SHAPE_VOLUME>
104.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for LMDB00678 (Heptanal)

Structure for LMDB00678 (Heptanal)