Bovine Metabolome Database: Showing structure for BMDB0063977 (Lysylasparagine)

11219156
  -OEChem-12282218393D

38 37  0     1  0  0  0  0  0999 V2000
    0.0329   -1.0015    1.7638 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    2.7395    1.4637 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0250    2.3789   -0.3549 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8910   -1.0459    0.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649   -0.2887   -0.2829 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3664   -3.4214    0.1445 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0697    1.3764   -0.3190 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1270    0.0446   -1.2880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2553   -1.8063    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7659   -2.0749   -0.2599 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7067   -0.4078   -0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2043   -0.2074   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0767   -1.0837    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7403    0.7457    0.2194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6464    1.1997   -0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705    0.9560   -0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9250    2.0137    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0276   -0.1168   -0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762   -1.9358    1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8529   -2.5554   -0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5738   -1.9708   -1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1498    0.3568    0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4864   -0.2639   -1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4245   -0.3774    0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7719   -0.9529   -0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0496    0.4388    1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7790   -0.3792   -1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0837    1.9472   -0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4485    1.3722   -1.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880    0.9898   -1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4415    1.9176   -0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9306   -4.1088   -0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5995   -3.5898   -0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3600    2.2999   -0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6059    0.7039   -0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8988   -0.6134   -1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2110    0.8198   -1.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8170    3.5672    1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 17  1  0  0  0  0
  2 38  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 27  1  0  0  0  0
  6 10  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 15  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 18  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11219156

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
10 0.33
13 0.57
14 0.36
15 0.27
16 0.06
17 0.66
18 0.57
2 -0.65
27 0.37
3 -0.57
32 0.36
33 0.36
34 0.36
35 0.36
36 0.37
37 0.37
38 0.5
4 -0.57
5 -0.73
6 -0.99
7 -0.99
8 -0.8

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
1 7 cation
1 7 donor
1 8 donor
3 2 3 17 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>
4

> <PUBCHEM_CONFORMER_ID>
00AB30D400000001

> <PUBCHEM_MMFF94_ENERGY>
17.2186

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.881

> <PUBCHEM_SHAPE_FINGERPRINT>
11458722 120 18187358805629795834
12788726 201 18270971133341796112
13549 16 18412547638709587822
14251751 18 14476379604916427101
15099037 51 18411983563379802687
17834072 8 18343305859527190268
18186145 218 18130229371156528611
19784866 9 17968373446865200899
20233049 118 18407758140173192925
21285901 2 18199195000957808340
21524375 3 18334288791023678399
22224240 67 11819283286087143341
23402539 116 18343860021924938959
23419403 2 17202176600386572952
23558518 356 17973718374893986807
23559900 14 18340770446829888164
25 1 18335416855293215007
2637199 183 18333729126572038843
293599 30 18334296465570567207
3060560 45 18342449323221962623
3084891 72 18412545392399669390
3084891 8 18268714900552194870
34934 24 18338793524664404570
7832392 63 18338789134648710879
81228 2 18198364908887456392

> <PUBCHEM_SHAPE_MULTIPOLES>
327.03
9.49
2.91
1.02
5.88
0.52
0.26
-3.46
-3.54
0.7
0.57
-0.57
-0.17
0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
628.913

> <PUBCHEM_SHAPE_VOLUME>
198.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0063977 (Lysylasparagine)

Structure for BMDB0063977 (Lysylasparagine)