Bovine Metabolome Database: Showing structure for BMDB0063789 (Asparaginylarginine)

14299174
  -OEChem-12242200533D

40 39  0     1  0  0  0  0  0999 V2000
    0.4240   -2.4699   -1.4912 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437    0.3998    1.7521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441   -3.7487    0.1140 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7486   -0.4016   -0.8060 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9087   -0.4894   -0.0684 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6445    2.4616   -0.5871 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2718    0.5881   -0.5558 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2174    1.0790    0.1603 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9694    1.2657    1.0027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2744    1.5332   -1.2401 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1296   -1.4694    0.6534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2139   -0.9122    1.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1352   -0.4348    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5092    1.2874   -0.4545 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8083    0.3708    0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4323    0.1441    0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8995    1.7177    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338   -2.6909   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9681    0.6769   -0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4267    1.0927   -0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7193   -1.7870    1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0275   -0.0749    1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7356   -1.6847    1.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6302    0.3292   -0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3687   -1.2663   -0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7637   -0.4109   -1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5795    0.7920   -1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9496   -0.6269    1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1988    0.9891    1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9111    1.9473    1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2111    2.6281   -0.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0546    3.1154   -1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7474    2.1821   -0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3017   -3.2543   -2.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3762    1.9755    0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0281    0.4824    0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8897    1.6752    1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4775    0.9960    1.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1820    1.9300   -1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0144    1.4715   -2.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 34  1  0  0  0  0
  2 15  2  0  0  0  0
  3 18  2  0  0  0  0
  4 19  2  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 26  1  0  0  0  0
  6 14  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 16  1  0  0  0  0
  7 20  2  0  0  0  0
  8 19  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 20  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 20  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14299174

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
115
65
9
61
22
94
34
14
48
64
76
84
78
31
47
67
86
99
103
51
13
106
112
37
38
70
80
63
17
93
69
25
39
28
21
87
8
73
2
102
62
116
57
75
20
96
15
53
44
82
105
50
40
16
56
10
26
33
89
36
88
32
60
12
72
114
41
104
24
107
5
71
100
68
46
49
109
4
111
101
92
3
59
45
90
43
6
81
35
52
66
18
23
74
91
55
110
54
42
97
30
79
95
77
27
83
98
113
29
85
108
58
7
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.65
10 -0.85
11 0.36
14 0.33
15 0.57
16 0.25
17 0.06
18 0.66
19 0.57
2 -0.57
20 0.55
26 0.37
3 -0.57
32 0.36
33 0.36
34 0.5
35 0.37
36 0.37
37 0.4
38 0.4
39 0.4
4 -0.57
40 0.4
5 -0.73
6 -0.99
7 -0.7
8 -0.8
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 10 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
1 8 donor
1 9 donor
3 1 3 18 anion
4 7 9 10 20 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
8

> <PUBCHEM_CONFORMER_ID>
00DA302600000001

> <PUBCHEM_MMFF94_ENERGY>
35.3916

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.013

> <PUBCHEM_SHAPE_FINGERPRINT>
10447042 23 11311781635330161128
12596602 18 13118005500357672501
14251732 17 18335142002897209326
14251764 30 12324230647053576624
14252887 29 11818987457218907776
15099037 51 18409451418571902892
15527383 91 11458430145672700543
17834072 8 18411709781385747396
20567600 254 17894342277317136165
21307412 95 17985856816362349102
21521239 73 17489869310582535662
23402539 116 18272930565693445148
23559900 14 17916592080806606816
266924 1 17273428170759857099
2838139 119 18260823821764476917
293599 30 18407760352345003360
314194 84 9079110055861963721
34934 24 18335136540516447330
4325135 7 18335700581634375631
474 4 18410011014403669003
5385378 56 18337395928767380451
559249 180 18340767143836682506
59682541 35 9583226220539221342
633830 44 17168986871624452248
77188 2 17398382031975527747
7832392 63 18190738833502166480

> <PUBCHEM_SHAPE_MULTIPOLES>
358.23
13.14
2.89
1.11
7.92
2.7
0.1
-11.52
-1.7
0.29
-0.65
0.36
0.09
0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
698.719

> <PUBCHEM_SHAPE_VOLUME>
212.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0063789 (Asparaginylarginine)

Structure for BMDB0063789 (Asparaginylarginine)