Bovine Metabolome Database: Showing structure for BMDB0063867 (Glutamylaspartic acid)

99716
  -OEChem-12232223533D

32 31  0     1  0  0  0  0  0999 V2000
    0.2791    0.6712    2.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212   -2.3174    0.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0400   -2.9044    1.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6154   -1.9087   -1.3632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6710    1.0992   -2.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3251    0.1627   -1.9678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2354    1.8201    0.0175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5133    0.1953    0.0632 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751    2.9667    0.7102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4625    1.5775    0.2880 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8691    1.1101    0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6556   -0.5972    0.4579 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3650    0.7675    0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1365   -0.3627    0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7783   -0.4997   -0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2691   -2.0507    0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0521   -0.6531   -1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2385    0.9237   -0.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    1.5394   -0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    1.7334    0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170    1.2540    1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0004   -0.2162    1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3153    0.2700   -0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1437   -0.6363    0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262   -0.9985    0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6501   -1.0865   -0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4247   -0.9124   -1.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9805    3.5545    0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365    3.0496    1.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2491   -3.2595    0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5531   -2.0777   -2.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9718    2.0191   -2.2512 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 30  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  1  0  0  0  0
  4 31  1  0  0  0  0
  5 18  1  0  0  0  0
  5 32  1  0  0  0  0
  6 17  2  0  0  0  0
  7 18  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  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 24  1  0  0  0  0
 14 25  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>
99716

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
10 0.33
12 0.36
13 0.57
14 0.06
15 0.06
16 0.66
17 0.66
18 0.66
2 -0.65
23 0.37
28 0.36
29 0.36
3 -0.57
30 0.5
31 0.5
32 0.5
4 -0.65
5 -0.65
6 -0.57
7 -0.57
8 -0.73
9 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 cation
1 9 donor
3 2 3 16 anion
3 4 6 17 anion
3 5 7 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>
2

> <PUBCHEM_CONFORMER_ID>
0001858400000001

> <PUBCHEM_MMFF94_ENERGY>
21.2023

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.152

> <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 18268710678514777817
12553582 1 18056503689478255482
12824470 246 15051442851859588301
14115302 16 18187367584838282982
14251745 187 18342162358870956461
14251757 17 18413673504341205347
14648413 74 18267577103581005344
15279308 100 18334852839860499344
15375358 24 18201147824161747224
16945 1 18411987957199775450
18186145 218 18412542085427669865
19049666 15 18341614853561747099
20201158 50 18202004343609196554
20233049 118 18042106696718869760
20645476 183 17530964670056701858
20645477 70 17704075131087509276
21069387 34 16200432472409468861
22802520 49 18268147733099196297
23526113 38 18131061653976471698
23557571 272 17827639476019340985
23559900 14 18411138018549766234
238 59 17699263762435107773
25 1 18265050245740345983
2748010 2 18196370535758302336
3060560 45 18118095057805931621
6049 1 18265624366597755785
81228 2 17986121712359030344
9709674 26 18270113651078062054

> <PUBCHEM_SHAPE_MULTIPOLES>
319.38
6.15
2.71
1.63
0.71
0.57
-0.39
-0.9
-3.15
0.6
0.66
-0.2
-0.05
1.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
629.143

> <PUBCHEM_SHAPE_VOLUME>
188.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0063867 (Glutamylaspartic acid)

Structure for BMDB0063867 (Glutamylaspartic acid)