ContaminantDB: Showing structure for CHEM026643: (E)-4-Oxo-2-hexen-1-al

6365145
  -OEChem-09042104023D

16 15  0     0  0  0  0  0  0999 V2000
    1.1946   -1.3523    0.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7471   -0.1701   -0.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2517    0.8196    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833    0.0893   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679   -0.1307    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2749    0.5188    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3832   -0.2280    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6924    0.4534   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1939    1.4427    0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1806    1.4653   -0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901   -0.5581    0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6744   -0.5379   -0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4108    0.8054   -0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3043    1.6031    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3775   -1.3112    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6702    1.5560   -0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6365145

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
14 0.15
15 0.15
16 0.06
2 -0.57
3 0.06
5 0.49
6 -0.14
7 -0.14
8 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
1 4 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00611FD900000001

> <PUBCHEM_MMFF94_ENERGY>
6.0127

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17894632560733707276
11062470 55 12973603343698652756
12932764 1 17060043827374815689
14325111 11 18410855494720080192
14390081 3 18343300370638392873
23235685 24 18335415785640227136
29004967 10 18187089442286669705
5460574 1 9295289443455652353

> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
5.88
0.93
0.59
1.44
0.14
0
-0.38
-0.02
-0.31
0
-0.03
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
284.269

> <PUBCHEM_SHAPE_VOLUME>
95.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM026643: (E)-4-Oxo-2-hexen-1-al

Structure for CHEM026643: (E)-4-Oxo-2-hexen-1-al