ContaminantDB: Showing structure for CHEM023558: D-1-Deoxy-erythro-hexo-2,3-diulose

131750927
  -OEChem-09042102303D

21 21  0     1  0  0  0  0  0999 V2000
   -0.2839   -1.3030    0.5358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0700    1.6870    1.0955 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781   -0.6503   -1.6686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5941    0.1088   -0.9587 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948   -0.8336    0.8622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340    0.9762   -0.0483 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2806   -0.2914   -0.2979 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9099    0.4125    0.2512 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5895   -0.8858    0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7391   -0.1360    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4889    0.9156   -0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303    1.6494   -0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5433    1.0714    0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5281   -0.7301    2.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3022   -1.6897    0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593    2.4501    1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8009   -1.3784   -1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4468   -0.2928   -0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935    1.9091   -0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    0.7138   -1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5435    0.8929   -0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  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>
131750927

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
54
7
17
23
18
40
45
6
3
22
46
50
34
41
48
55
15
26
38
19
35
9
37
30
16
49
51
12
27
47
36
29
28
52
11
10
42
33
8
44
53
4
24
31
20
14
2
13
39
32
25
5
43
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
10 0.45
11 0.06
16 0.4
17 0.4
18 0.4
2 -0.68
3 -0.68
4 -0.68
5 -0.57
6 0.28
7 0.62
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_CONFORMER_ID>
07DA5C0F00000001

> <PUBCHEM_MMFF94_ENERGY>
19.7947

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.727

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17270895939324604147
13024252 1 18114732742436542762
137420 1 17621278727066201339
16945 1 17823131233421644755
20653085 51 16515972471174700397
21040471 1 18114468889568177235
23552423 10 18265623073860332094
29004967 10 17847068774279494307
369184 2 17967536782745592416
5084963 1 18269834207852893488

> <PUBCHEM_SHAPE_MULTIPOLES>
197.03
3.13
1.3
1.17
0.57
0.11
0.19
-0.22
0.2
0.09
-0.31
-0.12
-0.17
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
402.575

> <PUBCHEM_SHAPE_VOLUME>
114.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM023558: D-1-Deoxy-erythro-hexo-2,3-diulose

Structure for CHEM023558: D-1-Deoxy-erythro-hexo-2,3-diulose