ContaminantDB: Showing structure for CHEM006075: 4-HYDROXY-5-METHYL-3(2H)-FURANONE

4564493
  -OEChem-09042104063D

14 14  0     0  0  0  0  0  0999 V2000
   -0.7018    1.4841   -0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0078   -2.0863    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3163   -0.2754   -0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7359    1.5578    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0238    0.1280   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0089   -0.7331   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1645    0.1251    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4745   -0.2002   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689    2.0660    0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729    2.0699   -0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9554    0.2259    0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6700   -1.2758    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9555    0.2250   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9273   -2.3987    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4564493

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.36
14 0.45
2 -0.53
3 -0.57
4 0.34
5 -0.06
6 0.09
7 0.49
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
8

> <PUBCHEM_CONFORMER_ID>
0045A60D00000001

> <PUBCHEM_MMFF94_ENERGY>
7.9084

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410296908453347254
21040471 1 18122625217252532389
23552423 10 17973455303804530446
29004967 10 18408328765470321665
5084963 1 18202846560509199265

> <PUBCHEM_SHAPE_MULTIPOLES>
147.03
2.44
1.66
0.58
0.52
0.22
0
0.06
0
-0.14
0
0.02
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
301.882

> <PUBCHEM_SHAPE_VOLUME>
86.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006075: 4-HYDROXY-5-METHYL-3(2H)-FURANONE

Structure for CHEM006075: 4-HYDROXY-5-METHYL-3(2H)-FURANONE