Bovine Metabolome Database: Showing structure for BMDB0109714 (beta-Aminoglutaric acid)

73064
  -OEChem-10191922243D

19 18  0     0  0  0  0  0  0999 V2000
    2.4369   -1.0453   -0.9598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734   -2.0350    0.1599 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3758   -0.0388    1.0734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6137   -0.3665   -0.5993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0462    2.1859   -0.3734 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1305    1.2690    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9023    0.7513   -0.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9122    0.1603    1.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600   -0.1328   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6989   -0.7481    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3979    1.8511    1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259    1.5890   -1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3978    0.1827   -1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    0.5919    1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2295   -0.4517    1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7569    2.5135    0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5464    1.6901   -1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339   -1.6103   -0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868   -2.6096   -0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73064

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.65
10 0.66
16 0.36
17 0.36
18 0.5
19 0.5
2 -0.65
3 -0.57
4 -0.57
5 -0.99
6 0.27
7 0.06
8 0.06
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 1 3 9 anion
3 2 4 10 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00011D6800000001

> <PUBCHEM_MMFF94_ENERGY>
6.4512

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.714

> <PUBCHEM_SHAPE_FINGERPRINT>
15310529 11 16515691077749587995
18185500 45 18264779933088336026
20201158 50 18272081729689475254
20651381 6 18270410514917520822
20653085 51 13767922386444043077
20711985 344 18337958874299188056
21040471 1 17903075525766218624
21922407 69 15267076877101503094
23552423 10 17969788677154111629
29004967 10 18270400632186976512
369184 2 16487255447960453867
5084963 1 18130233653122657046

> <PUBCHEM_SHAPE_MULTIPOLES>
177.34
3.3
1.75
0.98
0.82
0.28
0.12
-1.21
-0.32
-0.7
-0.21
0.24
0
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
336.97

> <PUBCHEM_SHAPE_VOLUME>
108.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0109714 (beta-Aminoglutaric acid)

Structure for BMDB0109714 (beta-Aminoglutaric acid)