ContaminantDB: Showing structure for CHEM023296: 2,3-Dihydroxy-2-methylbutanoic acid

301941
  -OEChem-09042102123D

19 18  0     1  0  0  0  0  0999 V2000
   -0.2436   -0.4783   -1.5593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0746    1.7116   -0.0396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7229    0.1580    1.3821 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0479    0.6009   -0.8135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385   -0.4703   -0.1443 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1461    0.3886    0.5012 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0496   -1.9233    0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5589   -0.1371    0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3405    0.1500    0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9732    0.4703    1.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8188   -2.4653   -0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9332   -2.4599   -0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167   -1.9879    1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7097   -1.1219    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2980    0.5473    0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7823   -0.1980   -0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3274    0.4447   -1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7408    2.2524    0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6097    0.5600    1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 17  1  0  0  0  0
  2  6  1  0  0  0  0
  2 18  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 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>
301941

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.68
17 0.4
18 0.4
19 0.5
2 -0.68
3 -0.65
4 -0.57
5 0.34
6 0.28
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00049B7500000006

> <PUBCHEM_MMFF94_ENERGY>
13.1834

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.6

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 15449646208780034874
16714656 1 18341064011115877749
21040471 1 18412263938818427218
24536 1 18043245743399084713
29004967 10 18334867112516761659
5084963 1 18272660008344031856
5943 1 10883382085095418639

> <PUBCHEM_SHAPE_MULTIPOLES>
161.74
2.56
1.41
1.08
0.47
0.35
-0.13
-0.55
0.29
0.22
0.06
-0.34
0.04
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
308.231

> <PUBCHEM_SHAPE_VOLUME>
100

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM023296: 2,3-Dihydroxy-2-methylbutanoic acid

Structure for CHEM023296: 2,3-Dihydroxy-2-methylbutanoic acid