Bovine Metabolome Database: Showing structure for BMDB0063749 (Alanylaspartic acid)

99719
  -OEChem-12242200243D

26 25  0     1  0  0  0  0  0999 V2000
    1.6798    0.3004   -1.5068 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241    2.4981    0.7389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7405    2.8483   -0.5003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9742   -2.1542    1.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010   -2.1250   -0.9232 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2590   -0.0458    0.2944 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4158   -1.5717   -0.4640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091    0.5811   -0.2796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1950   -0.0383    0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5298   -0.8551    0.4498 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4715   -0.1348   -0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9041    2.0815   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250    0.1461    1.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2811   -1.5304    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8594    0.4388   -1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0792    0.4263   -0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2432    0.1400    1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -0.3627    1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0491   -1.5862    1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6676    0.6799    1.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079    0.9001    0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1008   -0.3548    1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293   -2.0656    0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208   -0.9067   -1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1083    3.4689    0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0352   -3.1216    0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  1  0  0  0  0
  2 25  1  0  0  0  0
  3 12  2  0  0  0  0
  4 14  1  0  0  0  0
  4 26  1  0  0  0  0
  5 14  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  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
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
99719

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.33
11 0.57
12 0.66
14 0.66
18 0.37
2 -0.65
23 0.36
24 0.36
25 0.5
26 0.5
3 -0.57
4 -0.65
5 -0.57
6 -0.73
7 -0.99
8 0.36
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
3 2 3 12 anion
3 4 5 14 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0001858700000001

> <PUBCHEM_MMFF94_ENERGY>
16.5025

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.866

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17183619897625596085
12500047 106 18049716331011334038
12553582 1 18194973065254644975
12716758 59 18196365918784633456
16945 1 18261116210120918845
18380122 1 18131063861943160834
19021347 4 17833555591743359041
20361792 2 18267305511550779039
20524608 308 18194680367395825770
20645477 70 17688862460464163447
20871998 184 18343022159884248095
20871998 22 18340210811731200891
21524375 3 17477477608437338429
23402539 116 18126828414135507925
23419403 2 17538799906186416292
23532345 11 18190445100530485874
23557571 272 18271807891634147784
23559900 14 18268421344586802418
23598294 1 18339658766662645368
25 1 8285386960844294010
2748010 2 18267011942014481213
305870 269 17042609708759100048
3071541 236 18118672232479988481
6049 1 18131633344758110722
81228 2 18410293571358996233

> <PUBCHEM_SHAPE_MULTIPOLES>
248.8
4.95
2.76
1.05
2.99
1.19
-0.04
-2.81
0.91
-2.37
0.02
0.41
-0.11
0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
483.993

> <PUBCHEM_SHAPE_VOLUME>
149.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0063749 (Alanylaspartic acid)

Structure for BMDB0063749 (Alanylaspartic acid)