ContaminantDB: Showing structure for CHEM007036: 3-OXOBUTANAL, DIMETHYL ACETAL

228548
  -OEChem-09042105423D

21 20  0     0  0  0  0  0  0999 V2000
   -1.0597   -1.0609    0.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263    1.2109   -0.1973 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    0.5579    1.2418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8577   -0.1192   -0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6138   -0.0878   -1.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807    0.2812    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0419    0.2977   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7080   -2.3905    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004    1.3108    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760   -0.4045   -1.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7382    0.6726   -1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298   -1.0507   -1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    0.5757    0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107    1.0307   -1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3461   -0.6972   -0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098   -2.6600   -0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1424   -3.0639    0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3762   -2.5283    0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8182    0.7141    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2347    0.9931   -0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8206    2.3578    0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
228548

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
7
2
24
9
13
29
12
23
5
17
22
15
30
27
10
4
21
26
3
18
25
1
20
16
28
14
6
31
19
8
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.56
2 -0.56
3 -0.57
4 0.56
5 0.06
6 0.45
7 0.06
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
1 3 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00037CC400000007

> <PUBCHEM_MMFF94_ENERGY>
17.3217

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.264

> <PUBCHEM_SHAPE_FINGERPRINT>
20653085 51 16917064464511486673
21040471 1 18409729525909099173
21930827 45 18342451569041354994
23235685 24 18410008793288755805
24536 1 18193818539501011564
29004967 10 17346051077130794622
5084963 1 18272644610970977085
528862 383 17899408688736541554

> <PUBCHEM_SHAPE_MULTIPOLES>
167.61
3.41
1.77
0.92
1.27
1.29
-0.03
-1.56
-0.09
-1.24
-0.19
0.2
-0.05
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
305.646

> <PUBCHEM_SHAPE_VOLUME>
107.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM007036: 3-OXOBUTANAL, DIMETHYL ACETAL

Structure for CHEM007036: 3-OXOBUTANAL, DIMETHYL ACETAL