ContaminantDB: Showing structure for CHEM006802: 2-METHYLVALERIC ACID

7341
  -OEChem-09042103523D

20 19  0     1  0  0  0  0  0999 V2000
   -2.1248    0.9032   -0.8805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0240    1.2267    1.0736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4884   -0.7356   -0.2803 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9829   -0.7083    0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8476    0.3895   -0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2619   -1.9407    0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2850    0.3102    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165    0.5550    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4712   -0.8030   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157   -0.6018    1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4357   -1.6820   -0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8339    0.2887   -1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4436    1.3787   -0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2918   -1.9385   -0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3076   -1.9289    1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7879   -2.8764   -0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7352   -0.6545   -0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342    0.4365    1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8876    1.0987   -0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887    1.7372   -0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7341

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
2 -0.57
20 0.5
3 0.06
8 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 6 hydrophobe
1 7 hydrophobe
3 1 2 8 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00001CAD00000001

> <PUBCHEM_MMFF94_ENERGY>
4.4224

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.431

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 13158057070909079919
14390081 3 18131067126150051776
20096714 4 18338241440334624958
21040471 1 18337111159540041470
23235685 24 18343021055898252801
23552423 10 18260271884349788934
23552449 1 18269838773350368592
24536 1 18202008702779228662
5084963 1 18188777261592022932

> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
3.61
1.52
0.83
3.37
0.47
-0.05
-0.58
0.25
-1.08
-0.16
-0.21
-0.2
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
276.709

> <PUBCHEM_SHAPE_VOLUME>
98.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006802: 2-METHYLVALERIC ACID

Structure for CHEM006802: 2-METHYLVALERIC ACID