Bovine Metabolome Database: Showing structure for BMDB0002441 (3,3-Dimethylglutaric acid)

20984
  -OEChem-09032120293D

23 22  0     0  0  0  0  0  0999 V2000
    2.3159   -1.3503    1.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9542   -0.2578    0.9362 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1819   -0.1057   -0.6721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3741   -1.3804   -0.9498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0060    0.8003    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7580   -0.4346   -0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438    0.8216   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    2.1069   -0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747    0.7795    1.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2100   -0.5936   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2922   -0.3859   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2429   -1.3626   -0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7504   -0.4243   -1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4073    0.8950   -1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889    1.7149   -0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1122    2.9858   -0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6878    2.1959   -0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7642    2.1503   -1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199    1.5801    1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4613   -0.1742    1.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9174    0.9243    1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2488   -1.4491    1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4958   -1.0499    1.1399 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  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  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
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20984

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
11
14
12
5
9
15
6
10
7
3
16
13
4
8
1

> <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
6 0.06
7 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <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
3 5 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>
000051F800000002

> <PUBCHEM_MMFF94_ENERGY>
20.8558

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.641

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17489294283281089690
12897270 3 17748828509796582638
12932764 1 18409446972932559404
14128692 85 18271247226117849564
14390081 3 11314305048943710663
15310529 11 17822014181252835967
16945 1 18187361094604615548
20653085 51 13046233723107172198
20653091 64 18127687338690211667
20711983 138 17131276753037014662
21061003 4 17345453930526424218
23552423 10 18264766743454708301
29004967 10 18334577936226040520
369184 2 17750240201132889132
5084963 1 18199738305910126151
528862 383 18197766915710492780

> <PUBCHEM_SHAPE_MULTIPOLES>
202.9
4.09
1.56
1.15
0.12
0.52
0.39
-1.87
-0.19
0.19
-0.16
-0.09
0.03
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
388.287

> <PUBCHEM_SHAPE_VOLUME>
124.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0002441 (3,3-Dimethylglutaric acid)

Structure for BMDB0002441 (3,3-Dimethylglutaric acid)