Bovine Metabolome Database: Showing structure for BMDB0063849 (Glutaminylaspartic acid)

87275314
  -OEChem-12232223373D

33 32  0     1  0  0  0  0  0999 V2000
   -0.2137   -0.6946    1.7500 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0982    2.2663   -0.1123 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0048    2.9943    0.8725 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0325   -0.6460   -1.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981   -0.2922    0.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6930   -1.5107    0.4128 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8172   -0.2124   -0.2737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549   -3.0721    0.2283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6102    1.7519   -0.7515 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829   -1.7135   -0.2673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5575   -1.3348   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8475    0.6568    0.2469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1364   -0.8211    0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8832    0.0939   -0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1012    0.6121   -0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491    2.0866    0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3468    0.4619   -0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9401   -0.6265   -0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8497   -1.6809   -1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8257   -1.4395    1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1979   -2.0372   -0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0743    0.3279    1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2999    0.8129    0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6119    0.2225   -1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563   -0.3210   -1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7461    1.4719   -0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8302    0.6498   -1.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0948   -3.3641   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4742   -3.7210   -0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8888    2.3614   -1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5476    2.1360   -0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035    3.1948   -0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5820   -1.4451   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 16  1  0  0  0  0
  2 32  1  0  0  0  0
  3 16  2  0  0  0  0
  4 18  1  0  0  0  0
  4 33  1  0  0  0  0
  5 17  2  0  0  0  0
  6 18  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 17  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 14  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 18  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
87275314

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
42
107
46
59
128
23
44
72
100
119
45
89
125
68
55
105
115
123
76
87
28
97
49
27
102
25
130
62
26
71
91
98
8
86
95
112
79
6
57
36
78
88
133
66
54
31
90
56
34
103
81
114
84
108
129
80
32
47
17
48
33
135
134
43
124
126
109
111
39
106
40
99
94
136
74
16
69
64
11
96
38
120
67
19
92
12
82
22
85
75
137
10
37
110
35
113
122
7
21
13
53
41
117
101
24
127
77
70
93
51
9
131
58
118
116
65
60
73
132
2
104
29
61
15
121
18
52
30
20
5
83
63
4
3
50
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 0.33
12 0.36
13 0.57
14 0.06
15 0.06
16 0.66
17 0.57
18 0.66
2 -0.65
25 0.37
28 0.36
29 0.36
3 -0.57
30 0.37
31 0.37
32 0.5
33 0.5
4 -0.65
5 -0.57
6 -0.57
7 -0.73
8 -0.99
9 -0.8

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 cation
1 8 donor
1 9 donor
3 2 3 16 anion
3 4 6 18 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>
0533B73200000001

> <PUBCHEM_MMFF94_ENERGY>
23.0941

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.017

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17458059383451667713
10922049 32 18260551125933079667
116883 192 18200602397606510252
12788726 201 18269278959176728136
13134695 92 17203324541791382120
13549 16 18412263934528747539
14251751 18 14979091718566788933
15099037 51 18411703175051001318
15848700 24 18130787833048356636
17041 50 18341053007747223492
17834072 14 14476958999619050823
17834072 8 18413672391754609239
18186145 218 18342452673254099409
192875 21 17489877045902947057
20233049 118 18334294245040976060
20645477 56 18265893747120660161
20645477 70 18060145387673920678
21524375 3 18333447643164038807
22079108 93 11747231198598085726
221357 26 18411696587177934741
23402539 116 18272081669601982055
23558518 356 17828195828782183155
23559900 14 18059855112599325304
25 1 18334009467398204695
3004659 81 18187651250612837886
3084891 72 18339641148575259618
3084891 8 18197220234992910254
34934 24 18340200895252971054
58051976 100 18341330101884335455
6430166 295 18335134280672721951
74978 22 18268712877738766210
7832392 63 18266170811118406965
81228 2 18127711348211550256

> <PUBCHEM_SHAPE_MULTIPOLES>
320.27
9.09
2.69
0.95
3.59
0.6
-0.16
0.44
2.81
-0.32
-0.44
-0.34
-0.01
0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
628.065

> <PUBCHEM_SHAPE_VOLUME>
189.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0063849 (Glutaminylaspartic acid)

Structure for BMDB0063849 (Glutaminylaspartic acid)