Bovine Metabolome Database: Showing structure for BMDB0002523 (Oxolan-3-one)

529392
  -OEChem-09032120303D

12 12  0     0  0  0  0  0  0999 V2000
    1.3654    0.6779   -0.1994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0215    0.0233    0.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0177   -1.2378   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3692   -0.6855    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680    1.2208    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7987    0.0013   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3119   -2.0460    0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030   -1.5408   -1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5139   -0.7027    1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1949   -1.2245   -0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1912    1.9597   -0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0560    1.6374    1.0968 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  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  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
M  END
> <PUBCHEM_COMPOUND_CID>
529392

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.56
2 -0.57
3 0.06
4 0.28
5 0.34
6 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
000813F000000001

> <PUBCHEM_MMFF94_ENERGY>
7.5498

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9511159863881876523
16714656 1 18340494387147268950
20096714 4 18339081617404951109
21015797 1 9150297935821986410
21040471 1 18339079422676656360
29004967 10 18261398818905562395
5943 1 7882543965154741878

> <PUBCHEM_SHAPE_MULTIPOLES>
111.74
1.83
1.28
0.61
0.45
0.06
-0.01
-0.09
-0.06
-0.2
0.03
-0.03
-0.01
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
220.306

> <PUBCHEM_SHAPE_VOLUME>
68.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0002523 (Oxolan-3-one)

Structure for BMDB0002523 (Oxolan-3-one)