ContaminantDB: Showing structure for CHEM003215: 2-Methyl-3-hydroxybutyric acid

160471
  -OEChem-10221911383D

18 17  0     1  0  0  0  0  0999 V2000
    1.6329    0.3339   -1.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9595   -0.9667    0.5749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799   -0.1307   -1.3845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0589    0.4858    0.6947 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3628    0.0072    0.3318 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2478    1.9913    0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5494   -1.5000    0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0990   -0.2208   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2486    0.2352    1.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041    0.5183    0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425    2.2943    0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1643    2.3018   -0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4950    2.5454    1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3194   -1.8401    1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5860   -1.7716    0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245   -2.0518   -0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501    1.2972   -1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6303   -1.4135    0.0159 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>
160471

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <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>
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>
000272D700000002

> <PUBCHEM_MMFF94_ENERGY>
9.8722

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.507

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18342731935980027490
21040471 1 17407687216060459520
24536 1 18189047616698061194
29004967 10 18339356469547346939
5943 1 13929017603355361952

> <PUBCHEM_SHAPE_MULTIPOLES>
147.03
2.16
1.58
1.06
0.44
0.54
-0.29
-0.8
-0.02
-0.27
0.35
-0.06
-0.03
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
273.277

> <PUBCHEM_SHAPE_VOLUME>
92.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM003215: 2-Methyl-3-hydroxybutyric acid

Structure for CHEM003215: 2-Methyl-3-hydroxybutyric acid