Livestock Metabolome Database: Showing structure for LMDB00264 (Pimelic acid)

385
  -OEChem-09232116113D

23 22  0     0  0  0  0  0  0999 V2000
   -4.9033   -0.6385    0.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8872   -0.6423    0.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8423    1.3684    0.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8315    1.3740   -0.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0124   -0.7050    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547    0.1560   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716    0.1631    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5315   -0.6835   -0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374   -0.6921    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7948    0.1466   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    0.1533   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -1.3594    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0257   -1.3520   -0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2315    0.8295   -0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2723    0.7960    0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2655    0.8044    0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2722    0.8320   -0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5517   -1.2696   -0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5466   -1.3710    0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465   -1.3312   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5630   -1.3243    0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7263   -0.1067    0.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7168   -0.1189    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 22  1  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
385

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
63
29
4
72
8
71
9
7
75
38
59
51
57
47
68
30
32
17
61
64
70
36
11
14
15
62
40
2
76
74
43
25
46
23
16
49
34
58
65
19
13
5
50
54
60
69
3
67
28
66
73
27
10
77
55
6
24
12
39
20
21
45
37
22
44
48
56
26
18
52
31
35
41
53
33
42

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.65
10 0.66
11 0.66
2 -0.65
22 0.5
23 0.5
3 -0.57
4 -0.57
8 0.06
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 1 3 10 anion
3 2 4 11 anion
5 5 6 7 8 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0000018100000001

> <PUBCHEM_MMFF94_ENERGY>
4.0376

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.638

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18411700988891360038
13081056 2 18410573998110491932
14123238 8 18113056047339001239
14325111 11 18410855455907216423
17834072 33 18342173414264385183
17834076 25 17385726898242130886
20645477 70 18130230350456973806
20719005 15 18410573989451810114
23402539 116 18130498673937258133
23402655 69 18272933821510634076
42788 4 18410855464423168071
77779 3 18410575084668477103

> <PUBCHEM_SHAPE_MULTIPOLES>
202.9
10.73
1.07
0.58
0.16
0.25
0
0.71
-0.04
-0.01
0
0
-0.01
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
378.704

> <PUBCHEM_SHAPE_VOLUME>
126.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for LMDB00264 (Pimelic acid)

Structure for LMDB00264 (Pimelic acid)