Livestock Metabolome Database: Showing structure for LMDB00852 (5-Hydroxynorvaline)

5287587
  -OEChem-03112019493D

20 19  0     1  0  0  0  0  0999 V2000
   -3.7096   -0.5946   -0.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556   -1.7166    0.7432 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1967   -0.7926   -1.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0514    1.6791    0.1395 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2979    1.0341   -0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680    0.6549    0.5017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3865   -0.0013    0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7436    0.4026   -0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.6656   -0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2240    1.1402   -1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6082    2.0099    0.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    0.5872    1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696   -0.1420    1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1226   -0.9816   -0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6949    0.5092   -1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0831    1.3535    0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561    2.5801    0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0746    1.7945   -0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7579   -0.6743    0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5881   -2.5649    0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5287587

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
24
32
9
28
27
23
29
11
33
12
30
13
20
26
25
21
31
7
1
19
15
22
6
18
5
8
14
17
4
10
16
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
17 0.36
18 0.36
19 0.4
2 -0.65
20 0.5
3 -0.57
4 -0.99
6 0.33
8 0.28
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0050AEA300000002

> <PUBCHEM_MMFF94_ENERGY>
5.2687

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18187650193243118253
12932764 1 18261394408433156541
20645477 70 18342733014639324455
20653091 64 18343021047487686088
20711978 78 17988911254498735740
21040471 1 18120935272434168400
23552333 60 18202281402884611249
23552423 10 18408324358902733353
23552449 11 18341602690256588729
29004967 10 18335417976110737881
3248919 1 17846208939344320841

> <PUBCHEM_SHAPE_MULTIPOLES>
162.63
4.46
1.46
0.79
4.39
0.02
0.07
-0.68
0.55
-0.97
-0.16
-0.29
-0.14
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
299.252

> <PUBCHEM_SHAPE_VOLUME>
102.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for LMDB00852 (5-Hydroxynorvaline)

Structure for LMDB00852 (5-Hydroxynorvaline)