ContaminantDB: Showing structure for CHEM004596: 4-ACETYL-2,5-DIMETHYL-3(2H)-FURANONE

53426546
  -OEChem-10012103043D

21 21  0     1  0  0  0  0  0999 V2000
   -1.5711    1.1637    0.3004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888   -2.1373    0.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6104    0.5780   -0.7073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9403   -0.2244    0.3436 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4539    0.0390    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357   -0.9292    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1846    1.2037    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9496   -0.5226   -0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8698   -0.2283   -0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4009    2.5742    0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351   -1.5167    0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3271   -0.4538    1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5461   -0.2821   -1.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8489    0.0877   -0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2355   -1.5789   -0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1387    3.0846   -0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4890    2.5762    0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    3.1614    0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3441   -2.3114   -0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9163   -1.7981    1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903   -1.3672    0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  2  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53426546

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.36
10 0.14
11 0.06
2 -0.57
3 -0.57
4 0.34
5 0.03
6 0.49
7 -0.06
9 0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 acceptor
5 1 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
12

> <PUBCHEM_CONFORMER_ID>
032F397200000001

> <PUBCHEM_MMFF94_ENERGY>
16.1623

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12019869258247702313
12524768 44 18271817834161496318
14128692 85 17916584383428289205
161256 15 17544488899480856779
16945 1 18338237192506493761
17775402 16 18335134289072837093
18185500 45 18336834181568201946
193761 8 17834676380475654051
20653085 51 16371010641986550573
21040471 1 18411422773968880962
23552423 10 18190746529693053870
241688 4 18340483348775428329
2748010 2 18339080384744036477
369184 2 16773218588207357994
5084963 1 18057603162018887242
53812654 25 18342161285282165214
66348 1 18339365274356865010

> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
3.5
2.18
0.72
0.09
0.83
0.04
-1.11
0.59
-0.39
-0.19
0.03
-0.01
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
429.075

> <PUBCHEM_SHAPE_VOLUME>
123.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM004596: 4-ACETYL-2,5-DIMETHYL-3(2H)-FURANONE

Structure for CHEM004596: 4-ACETYL-2,5-DIMETHYL-3(2H)-FURANONE