Bovine Metabolome Database: Showing structure for BMDB0063857 (Glutaminylmethionine)

54307034
  -OEChem-12232223393D

37 36  0     1  0  0  0  0  0999 V2000
   -4.9582    1.6296    0.3148 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6666    0.3826    1.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8110   -2.4982   -1.4244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0804   -2.9820    0.3831 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4739    0.8854    0.3165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110   -0.3515   -0.3629 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7251    2.2282   -1.1825 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4342   -1.4010    0.5452 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7137   -0.9851    0.4624 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2840    0.8995   -0.9278 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7486    1.0395   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8098    0.0043    0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4060    0.2854    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4073   -0.3012   -0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7011    0.4584   -0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2882   -2.2371   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8682   -0.1801    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9407    3.1231    0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003   -1.3324    1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2339    0.2936   -1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8189    1.6967    0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    1.5302   -1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3352    0.8693    1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4360   -0.4773    1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8533   -0.3555   -1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8854   -0.7923    0.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3470   -0.9668   -1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2346   -0.3977   -0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1190    0.9140   -1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2155    2.1354   -1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763    2.6989   -1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1869   -3.3248   -1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5624    3.9754    0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5350    3.3165   -0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1243    3.0386    1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9123   -2.2697    0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4052   -1.4700    0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  3 32  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 17  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54307034

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.46
10 0.33
13 0.57
14 0.06
15 0.23
16 0.66
17 0.57
18 0.23
2 -0.57
25 0.37
3 -0.65
30 0.36
31 0.36
32 0.5
36 0.37
37 0.37
4 -0.57
5 -0.57
6 -0.73
7 -0.99
8 -0.8
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
1 8 donor
3 3 4 16 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
6

> <PUBCHEM_CONFORMER_ID>
033CA8DA00000001

> <PUBCHEM_MMFF94_ENERGY>
24.9854

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.808

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18409727404396247634
11405975 8 18409448124247811840
124424 183 17561365092880588168
12500047 106 18272930522569529843
13544592 145 18127704737893041054
13583140 156 17560231548280163760
14251732 17 18270964518654531357
14251751 93 18334861632086160211
17818456 19 18409174277122839556
19141452 34 18408322177001181902
20281475 54 18260547866221174516
20645477 56 18343306968061509585
21524375 3 18334301929544635393
22485316 2 18409728491460316754
23402539 116 18272927198671434077
23559900 14 17774737398205339428
23598288 3 18267592492886566383
23598291 2 18114749355206448740
312423 11 17750807738179844159
34934 24 18334856087082771442
5104073 3 18261951951059851584
532947 4 18055079757058615247
53777708 50 18045230580883183933
559249 180 18411133619443465162
56616090 46 18267592316423330383
573450 72 18409444817091228498
58051976 100 18336830882806627967
633830 44 17022904596615789992
6430166 295 18408890603096122677

> <PUBCHEM_SHAPE_MULTIPOLES>
335.86
11.19
2.9
1
10.38
0.86
0.09
-2.95
-2.22
-4.14
0.43
-0.04
0.03
-0.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
632.586

> <PUBCHEM_SHAPE_VOLUME>
209

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0063857 (Glutaminylmethionine)

Structure for BMDB0063857 (Glutaminylmethionine)