ContaminantDB: Showing structure for CHEM017755: D-Glucuronolactone

2724333
  -OEChem-09032121163D

20 21  0     1  0  0  0  0  0999 V2000
    0.8112    0.2430    1.4239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5636   -0.5958   -1.1636 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140    1.1473   -0.8413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    1.5220    0.3346 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731   -1.8976    0.7128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5945   -1.3334   -0.4068 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3078    0.5053   -0.8795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0486    0.9536    0.5175 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7365    0.0313   -0.7499 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4804    0.5116    0.6993 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7781   -0.5079    0.6723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6370   -0.5795   -0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1577    1.2835   -1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1084    2.0258    0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0146   -0.7129   -1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6826    0.1390    1.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7534   -0.3687    1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5197    0.8170   -0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2924    1.1806    0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8556   -2.0975   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2724333

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.56
10 0.34
11 0.56
12 0.66
18 0.4
19 0.4
2 -0.43
20 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.57
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
5 1 7 8 9 11 rings
5 2 7 8 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
4

> <PUBCHEM_CONFORMER_ID>
002991ED00000001

> <PUBCHEM_MMFF94_ENERGY>
20.8872

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.436

> <PUBCHEM_SHAPE_FINGERPRINT>
12326174 3 17167854240991959154
12423570 1 8167185492398399482
13024252 1 14279682171185224394
14128692 85 18337389332009025098
16945 1 17987521592118028052
21040471 1 17773322223044212217
21922407 69 18334293175541215769
23552423 10 18335983073373772654
29004967 10 16805610260817210988
5084963 1 14836115580917683037

> <PUBCHEM_SHAPE_MULTIPOLES>
211.74
3.21
1.42
1.16
0.48
0.26
0.05
-0.01
-0.26
0.19
0.12
-0.32
0
-0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
454.194

> <PUBCHEM_SHAPE_VOLUME>
117.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017755: D-Glucuronolactone

Structure for CHEM017755: D-Glucuronolactone