ContaminantDB: Showing structure for CHEM041488: dihydro-3-hydroxy-4,4-dimethyl- 2(3H)-Furanone

439368
  -OEChem-10012103363D

19 19  0     1  0  0  0  0  0999 V2000
   -0.9225   -1.4417   -0.0557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2162    2.0015    0.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4772    0.2477   -0.0729 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0203   -0.1155   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1595    0.6977    0.5248 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4892   -1.5313    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3027    0.1578   -1.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977    0.1286    0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3345   -0.1449    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1649    0.7484    1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9304   -2.2522   -0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269   -1.9031    1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0704   -0.5264   -1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4096    0.0209   -2.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6706    1.1777   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1087   -0.5245    0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6336    1.1666    0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420   -0.0670    1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3740    1.9547   -0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  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
M  END
> <PUBCHEM_COMPOUND_CID>
439368

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.43
19 0.4
2 -0.68
3 -0.57
5 0.34
6 0.28
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 2 donor
1 3 acceptor
3 4 7 8 hydrophobe
5 1 4 5 6 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0006B44800000002

> <PUBCHEM_MMFF94_ENERGY>
16.9186

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 7893955448410024778
137420 1 14086104756537802816
16945 1 18336815403886800914
18185500 45 18407758153063330450
21040471 1 18410579469940901619
23552423 10 18045230344559930962
24536 1 17533805726513989176
29004967 10 18335143081028939747
5084963 1 17896609379350210714

> <PUBCHEM_SHAPE_MULTIPOLES>
167.61
2.42
1.48
0.98
0.37
0.09
0.32
0.1
-0.18
0.19
-0.07
-0.53
0.08
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
339.356

> <PUBCHEM_SHAPE_VOLUME>
101.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM041488: dihydro-3-hydroxy-4,4-dimethyl- 2(3H)-Furanone

Structure for CHEM041488: dihydro-3-hydroxy-4,4-dimethyl- 2(3H)-Furanone