ContaminantDB: Showing structure for CHEM022819: Gulonic acid

152304
  -OEChem-09032120383D

25 24  0     1  0  0  0  0  0999 V2000
   -1.1994    1.8450    1.1076 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5168    1.8082    0.6175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103    0.6017   -1.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5808    0.3748   -1.5160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7775   -1.3140   -0.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0247   -2.1057    0.4413 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9593   -1.0001    0.8703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5984    0.6601    0.5949 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6433    1.0601   -0.2333 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6221   -0.1533   -0.2282 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4464   -0.1181   -0.8167 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8779   -0.5584    0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9143   -1.1002    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2912    0.0823    1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591    1.7494   -1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1618   -1.0672   -0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8447   -0.6585   -1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4263    0.3276    0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6163   -1.1521    1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4248    2.4181    0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2889    2.0688    0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5239    1.3684   -1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9924   -0.3773   -1.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2998   -2.1019   -0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3267   -2.7281    1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  0  0  0  0
  6 13  1  0  0  0  0
  6 25  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  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 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
152304

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 0.28
11 0.34
12 0.28
13 0.66
2 -0.68
20 0.4
21 0.4
22 0.4
23 0.4
24 0.4
25 0.5
3 -0.68
4 -0.68
5 -0.68
6 -0.65
7 -0.57
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
3 6 7 13 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000252F000000001

> <PUBCHEM_MMFF94_ENERGY>
23.4831

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.068

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8352695859052083980
12897270 3 17604440707324844879
12932764 1 18410581708009129613
14128692 85 18187650141835535366
15310529 11 17894634763956900335
16945 1 18131632279020620038
20201158 50 18260264135996840971
20645477 70 18201718518110268359
20653091 64 18413111658257689024
21501502 16 18040437655200185501
23532345 11 17984691221555067690
23552333 60 17988369276896845209
23552423 10 18338807800698145457
5084963 1 17894349968796422258
528862 383 18129095813254334173

> <PUBCHEM_SHAPE_MULTIPOLES>
226.45
4.65
1.78
1.14
2.34
0.02
-0.24
1.92
-0.32
-0.29
0.52
-0.21
-0.24
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
435.372

> <PUBCHEM_SHAPE_VOLUME>
136.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM022819: Gulonic acid

Structure for CHEM022819: Gulonic acid