ContaminantDB: Showing structure for CHEM003317: 3-Hydroxyglutaric acid

181976
  -OEChem-09232115503D

18 17  0     0  0  0  0  0  0999 V2000
    0.0641    0.8600    0.9611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181   -0.7823   -0.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5149   -0.6441    0.5320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5669    1.2361   -0.0335 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6266    1.0433   -0.7056 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0068    0.0172   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2683   -0.8293   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2491   -0.8722   -0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5194    0.0157   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5113   -0.0445   -0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016    0.6630   -1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2563   -1.4491    0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3295   -1.4749   -1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2791   -1.5287   -1.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423   -1.4919    0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6432    1.5218    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4477   -0.2607    0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3316   -0.1007    0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  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>
181976

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.68
10 0.66
16 0.4
17 0.5
18 0.5
2 -0.65
3 -0.65
4 -0.57
5 -0.57
6 0.28
7 0.06
8 0.06
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 2 4 9 anion
3 3 5 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>
0002C6D800000001

> <PUBCHEM_MMFF94_ENERGY>
9.333

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.716

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 12823296805736558403
12162725 195 18261114071068969452
12932764 1 17275097327910160255
14325111 11 18408042909405455359
14390081 3 18411700993233845645
15310529 11 18409166619132243127
21293036 1 17703513284692710940
23552423 10 18267873774188860879
3248919 1 18409166601741448807

> <PUBCHEM_SHAPE_MULTIPOLES>
176.45
5.66
1.1
0.72
0.25
0.13
-0.04
-0.3
0.02
0.15
0.01
-0.21
0.08
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
337.536

> <PUBCHEM_SHAPE_VOLUME>
107.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM003317: 3-Hydroxyglutaric acid

Structure for CHEM003317: 3-Hydroxyglutaric acid