Bovine Metabolome Database: Showing structure for BMDB0095938 (3-Deoxyfructose)

3080627
  -OEChem-09042101013D

23 22  0     1  0  0  0  0  0999 V2000
   -0.4703   -1.1581   -0.9966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8290   -1.2214    0.5146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7705    1.3569   -0.2389 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1850   -1.1805   -0.1695 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2931    0.4712   -0.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5243   -0.6052    0.3260 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9570   -0.0833    0.5248 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5413    0.4901    0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4558    0.9011   -0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9460   -0.0088    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0414    1.0381    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3033   -1.4211    1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0536    0.3724    1.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5423    0.9155    1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3413    1.2877   -0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040    0.4254   -1.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8112    1.7810   -0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1336   -1.8680   -1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567   -1.8063    1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8201    1.8433   -0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0962    1.4413    1.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7423    1.7841    0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    0.1891   -1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  1  0  0  0  0
  3 22  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  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  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
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3080627

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
98
93
48
45
66
72
104
32
19
3
69
56
90
97
77
2
60
96
27
21
28
89
73
99
40
84
16
29
11
71
9
34
78
63
39
85
51
74
87
95
36
102
55
103
8
7
70
33
50
25
88
67
76
58
20
106
52
68
4
54
38
92
83
49
23
14
5
91
75
100
59
86
105
31
41
81
12
64
6
101
18
80
65
61
94
13
47
53
46
26
35
37
44
79
82
24
62
42
10
30
17
15
43
57
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 0.45
11 0.34
18 0.4
19 0.4
2 -0.68
22 0.4
23 0.4
3 -0.68
4 -0.57
5 -0.68
6 0.28
7 0.28
8 0.06
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 5 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
002F01B300000001

> <PUBCHEM_MMFF94_ENERGY>
13.273

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.699

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18342737403552503632
12932764 1 17917142900780379666
14325111 11 18409729560258288019
14390081 3 18334292054713097977
14993402 34 16845851295530239140
15219456 202 18410863122613802315
15310529 11 18409727382715338602
15775835 57 18341891883300125269
20645464 45 18040435490346686139
20645477 70 18129945563722724846
20711983 171 18187365432474079380
21293036 1 17632292388986313109
23402539 116 18261386802357604087
23402655 69 18200582593728794125
23500284 214 18334581192323226865
3248919 1 16588031229048616562
8030462 33 17060621062041349610

> <PUBCHEM_SHAPE_MULTIPOLES>
197.03
6.43
1.3
0.76
2.13
0.03
0.04
-2.15
0.25
-0.53
0.11
-0.19
0.07
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
369.477

> <PUBCHEM_SHAPE_VOLUME>
121.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0095938 (3-Deoxyfructose)

Structure for BMDB0095938 (3-Deoxyfructose)