Livestock Metabolome Database: Showing structure for LMDB00662 (D-Arabino-hexos-2-ulose)

159630
  -OEChem-09042102303D

22 21  0     1  0  0  0  0  0999 V2000
    0.2763    0.2650   -1.5655 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1404   -0.1212    1.5674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4250   -2.0275    0.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2401    0.3810   -0.1718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8143   -0.9535   -0.5754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5912    1.4778    0.2492 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4492    0.2357   -0.1442 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9082   -0.1530    0.1587 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6184   -0.6952    0.4524 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9154    0.7676   -0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0166   -0.2686    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4640    1.0920    0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2836    1.2563    0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1006   -1.1803   -0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5579   -0.6981    1.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778    1.8021   -0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8244    0.7242   -1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128   -0.6393   -1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0695   -0.3672    1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0452   -2.5952    0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    0.9947   -0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7342    1.6664    1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5 11  2  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 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
159630

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
10 0.28
11 0.51
12 0.51
18 0.4
19 0.4
2 -0.68
20 0.4
21 0.4
22 0.06
3 -0.68
4 -0.68
5 -0.57
6 -0.57
7 0.28
8 0.28
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
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 6 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
23

> <PUBCHEM_CONFORMER_ID>
00026F8E00000001

> <PUBCHEM_MMFF94_ENERGY>
17.0097

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.779

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17458062638382717527
12138202 97 17775568636968759319
124424 183 17346883325781065672
12716758 59 17918273151694938251
12897270 3 15913327970537181537
12932764 1 17418089944573462687
13839132 238 18058741199545512877
14325111 11 18411984650001130138
14993402 34 18041554836123002647
15775835 57 18334579014405425625
16945 1 18200019780676125835
18186145 218 16774077375434132035
20645477 70 16009568223095148642
20653085 51 17131829897600990497
20711983 171 18413108351000852740
21256008 23 16443355277421508628
21293036 1 15339119039601465876
23402539 116 18272364326195937071
29004967 10 15213297534451751236
305870 269 18336267821426792803
3248919 1 18261666043175737418
5084963 1 17560805488653929803
57812782 119 16487255473788286312

> <PUBCHEM_SHAPE_MULTIPOLES>
211.74
5.82
1.32
1.01
1.96
0.3
-0.01
-2.18
-0.14
-0.94
-0.02
0.34
-0.03
-0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
407.077

> <PUBCHEM_SHAPE_VOLUME>
127.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for LMDB00662 (D-Arabino-hexos-2-ulose)

Structure for LMDB00662 (D-Arabino-hexos-2-ulose)