Bovine Metabolome Database: Showing structure for BMDB0006028 (n-Acetylasparagine)

99715
  -OEChem-09032121113D

22 21  0     1  0  0  0  0  0999 V2000
    1.1519    2.5301   -0.9513 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    1.8599    1.1751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2176   -1.0111   -1.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9869   -1.3628   -1.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5010   -0.6246    0.4768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4559   -0.2344    0.7437 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363    0.5615   -0.1974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4045    0.9180    0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0061    1.6882    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862   -0.2037   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -1.4886   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7653   -2.6326    0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003    0.3577   -1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7302    1.7982   -0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602    1.1869    1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1729   -0.7906    1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2882   -3.4160    0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063   -2.2747    1.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8486   -3.0560    1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1756   -0.9442    0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5751    0.4453    1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7662    3.2676   -0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 22  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
99715

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
50
22
45
51
3
11
36
53
4
30
52
48
7
15
47
27
21
38
40
39
46
49
13
42
23
54
34
55
25
10
37
19
33
31
29
44
5
12
8
14
24
20
26
17
32
35
6
16
41
18
43
2
9
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 0.57
11 0.57
12 0.06
16 0.37
2 -0.57
20 0.37
21 0.37
22 0.5
3 -0.57
4 -0.57
5 -0.73
6 -0.8
7 0.36
8 0.06
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
3 1 2 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0001858300000001

> <PUBCHEM_MMFF94_ENERGY>
20.1287

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.581

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18266171923483489500
14128692 85 18202007607319903670
15490181 8 17905891727073749396
161256 15 18410012117709448413
19021347 4 17905606962210079962
20645477 70 18341612655430470447
20653091 64 18340497689687014825
20711985 344 17478622208615593430
20871998 184 17622153573154959679
21040471 1 17762896967195840600
228727 97 17974881404967112118
23552423 10 18410574024238719111
2748010 2 18194669385090681437
528862 383 18340764931305636631
7364860 26 18131353033142615209
81228 2 17547569284284851832

> <PUBCHEM_SHAPE_MULTIPOLES>
213.52
3.7
2.72
1.02
2.57
1.12
0.05
-2.45
-0.31
-1.91
-0.13
-0.22
-0.01
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
412.73

> <PUBCHEM_SHAPE_VOLUME>
128.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0006028 (n-Acetylasparagine)

Structure for BMDB0006028 (n-Acetylasparagine)