Bovine Metabolome Database: Showing structure for BMDB0000752 (Methylglutaric acid)

12284
  -OEChem-09232116053D

20 19  0     0  0  0  0  0  0999 V2000
    0.9636    1.9164   -0.1283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5363    0.9813   -0.8778 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8087    0.6020   -0.2800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2945   -0.0137    1.1473 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1734   -1.2786    0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9235   -0.1819    1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9011   -0.7352   -0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445   -2.1833   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771    0.7963    0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9588    0.0966   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3287   -1.9053    0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2438    0.3838    1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533   -0.6357    1.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4292   -0.1243   -1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4177   -1.5650   -1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9181   -2.5785    0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6374   -1.6496   -1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6123   -3.0369   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630    2.5383   -0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2334    1.5127   -0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  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  7  1  0  0  0  0
  5  8  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
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12284

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.65
10 0.66
19 0.5
2 -0.65
20 0.5
3 -0.57
4 -0.57
6 0.06
7 0.06
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 8 hydrophobe
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>
00002FFC00000001

> <PUBCHEM_MMFF94_ENERGY>
10.0451

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.64

> <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 17968663696766078151
15775835 57 18335980981777414693
21028194 46 18337389460435654642
21040471 1 18268981154333580858
23235685 24 18413389864579489201
5084963 1 18129095800195268023

> <PUBCHEM_SHAPE_MULTIPOLES>
182.32
3.32
1.83
0.96
0.9
0.44
0.15
-1.13
-0.24
-0.91
-0.37
0.29
0.04
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
345.53

> <PUBCHEM_SHAPE_VOLUME>
112

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0000752 (Methylglutaric acid)

Structure for BMDB0000752 (Methylglutaric acid)