Bovine Metabolome Database: Showing structure for BMDB0063791 (Asparaginylaspartic acid)

25145403
  -OEChem-12242200553D

30 29  0     1  0  0  0  0  0999 V2000
   -0.7870   -0.2151    1.6417 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325    2.4296   -0.4826 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0550    2.9746    0.5860 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6055   -1.2989   -0.8157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199    0.9973   -1.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0330   -1.7554    0.7568 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4574   -0.1306   -0.3172 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2801   -2.6791   -0.2474 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0383    0.3282    0.2118 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5732    0.6296    0.1988 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6780   -1.2734   -0.3482 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6388   -0.4927    0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8635    0.2938   -0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0952   -1.0938    0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3008    2.1232    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7587    0.1831   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4751   -1.0201   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6699    0.3932    1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6412   -0.9738   -1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546   -0.3546   -1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6196    1.0667   -0.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6789    0.2459   -1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1117   -1.1034    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7358   -1.9186   -0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3718   -2.8096   -0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9352   -3.2587   -0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4643   -0.3575    0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6018    1.1366   -0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0232    3.3976   -0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0086   -2.1484   -0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  1  0  0  0  0
  2 29  1  0  0  0  0
  3 15  2  0  0  0  0
  4 17  1  0  0  0  0
  4 30  1  0  0  0  0
  5 16  2  0  0  0  0
  6 17  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 16  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 13 17  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25145403

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 0.36
11 0.33
12 0.57
13 0.06
14 0.06
15 0.66
16 0.57
17 0.66
2 -0.65
20 0.37
25 0.36
26 0.36
27 0.37
28 0.37
29 0.5
3 -0.57
30 0.5
4 -0.65
5 -0.57
6 -0.57
7 -0.73
8 -0.99
9 -0.8

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <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 15 anion
3 4 6 17 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
017FB03B00000001

> <PUBCHEM_MMFF94_ENERGY>
23.297

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.018

> <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 18263077876398783205
116883 192 18270970020655291700
12592029 89 18335141934547718987
12932764 1 18194695979623253631
14178342 30 17906439284017232896
14993402 34 18340772559014800882
15099037 51 18411139112801329119
15442244 35 18412826897477938001
15848700 24 18271519810807546188
17041 50 18410009944434689692
18186145 218 18412537730536397683
18511873 20 18272650155926665543
192875 21 17703794712657065609
20645477 56 18263921206212500929
20645477 70 18343023332405058198
20653085 51 18335703909621970627
20671657 1 18264777721386218965
20671657 53 18272097084455852340
22094290 62 18410007767065514725
23402539 116 18201432533106342077
23557571 272 18130511813186371124
23558518 356 17828480602325477627
23559900 14 18059854000118445058
23598291 2 18200025278160347303
34934 24 18340766039792119518
45790113 53 18267311009214497371
58051976 100 18410292557952819471
7364860 26 18198624526443288200
74978 22 18340770450101378011
7832392 63 18265892639087766941
81228 2 18195258711071328848
93112 12 18339078301832753439
9709674 26 18194400228149345019

> <PUBCHEM_SHAPE_MULTIPOLES>
299.69
7.75
2.58
0.9
2.72
1.03
-0.15
-1.68
1.08
-1.51
-0.03
0
-0.01
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
590.456

> <PUBCHEM_SHAPE_VOLUME>
176.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0063791 (Asparaginylaspartic acid)

Structure for BMDB0063791 (Asparaginylaspartic acid)