ContaminantDB: Showing structure for CHEM034815: 3-Hydroxy-2-methyl-[R-(R,S)]-butanoic acid

12313370
  -OEChem-09232116223D

18 17  0     1  0  0  0  0  0999 V2000
   -1.5581    1.3477   -0.3410 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3970    1.5001   -0.3550 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617   -0.2479    1.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0367   -0.4321   -0.7460 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3699   -0.0658   -0.2270 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3068   -1.9351   -0.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5870   -0.4153    1.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1128    0.2485    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1523   -0.0758   -1.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1364   -0.5560   -0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2989   -2.3544    0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2911   -2.1529   -1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4431   -2.4674   -1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747   -1.4859    1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6011   -0.1277    1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9116    0.1393    1.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4506    1.5810   -1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843    1.9358    0.1927 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  8  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12313370

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
8
2
7
6
1
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
17 0.4
18 0.5
2 -0.65
3 -0.57
4 0.06
5 0.28
8 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 6 hydrophobe
3 2 3 8 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
00BBE31A00000003

> <PUBCHEM_MMFF94_ENERGY>
9.9824

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.506

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12019779042322726991
18185500 45 17545306944653044662
20096714 4 18339078301843322436
21040471 1 18130784602779204310
24536 1 18337962181656043057
29004967 10 18052277097465768726
5084963 1 17989207070307716774
5943 1 16116055756973338838

> <PUBCHEM_SHAPE_MULTIPOLES>
147.03
2.1
1.57
1.08
0.26
0.41
0.3
-0.57
0.48
-0.26
-0.47
0.1
0.09
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
273.608

> <PUBCHEM_SHAPE_VOLUME>
92.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM034815: 3-Hydroxy-2-methyl-[R-(R,S)]-butanoic acid

Structure for CHEM034815: 3-Hydroxy-2-methyl-[R-(R,S)]-butanoic acid