Bovine Metabolome Database: Showing structure for BMDB0011168 (L-beta-aspartyl-L-serine)

53480673
  -OEChem-09042100013D

27 26  0     1  0  0  0  0  0999 V2000
   -3.3043    1.0679   -1.6499 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3174    0.3499    1.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0828   -1.6456    1.0920 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923   -1.6742    0.0630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9601   -1.5897   -0.8797 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7713   -1.1402   -1.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9269    0.8654   -0.1097 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9158    1.3223   -0.0362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2164    0.4640    0.4024 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4627    1.2451   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7368    0.5421    0.3497 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2376    0.7722    0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3468    1.2540   -0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3739   -1.0154    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8773   -0.8176   -0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173    0.6158    1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3179    1.0967   -1.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5268    2.3261    0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7644    0.4011    1.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8748    1.1761   -1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2399    2.3236   -0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3217    0.9138    0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7553    0.8795    0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8693    2.2454    0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0355    1.5858   -2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2030   -2.5994    0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903   -2.5537   -0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 25  1  0  0  0  0
  2 12  2  0  0  0  0
  3 14  1  0  0  0  0
  3 26  1  0  0  0  0
  4 15  1  0  0  0  0
  4 27  1  0  0  0  0
  5 14  2  0  0  0  0
  6 15  2  0  0  0  0
  7  9  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 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53480673

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
82
18
79
161
3
88
7
40
46
28
94
90
91
20
115
118
47
96
64
50
158
58
24
112
113
45
155
33
55
70
97
77
86
80
89
38
78
29
73
65
57
4
127
84
85
104
100
105
21
63
61
153
35
132
131
34
22
110
92
9
68
30
32
67
81
6
107
42
142
106
134
140
49
148
93
122
75
99
157
14
152
133
54
145
117
83
98
62
143
41
16
125
150
138
126
1
66
13
39
17
102
8
52
60
101
48
144
109
116
129
124
108
56
135
151
119
123
25
111
5
43
160
128
36
146
26
137
130
95
19
12
149
23
159
11
162
72
59
71
156
154
114
141
15
120
103
53
74
51
27
69
76
147
44
87
37
136
139
121
31
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.68
10 0.06
11 0.33
12 0.57
13 0.28
14 0.66
15 0.66
2 -0.57
20 0.37
23 0.36
24 0.36
25 0.4
26 0.5
27 0.5
3 -0.65
4 -0.65
5 -0.57
6 -0.57
7 -0.73
8 -0.99
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 cation
1 8 donor
3 3 5 14 anion
3 4 6 15 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
03300CE100000002

> <PUBCHEM_MMFF94_ENERGY>
18.4245

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.02

> <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 18408324401604350205
12186901 62 17967817120252223967
13296908 3 18413112766274601842
13705890 14 18411141350853667704
15375462 189 17702674391828383330
18186145 218 18260270724434150088
18619055 16 18343297037696044992
20201158 50 18201440212218035174
20279233 1 18410851057945081920
20523700 14 18334577906240455862
20645477 56 18260263049523245133
20645477 70 18131068203970494190
20871999 31 18186524310700780735
22169311 21 18343576356720667792
23402539 116 17603296069003509084
23557571 272 18113899398422191028
23559900 14 18411417272827957362
2871803 45 18335979882487651195
3248919 1 18343012285612120288
3312278 4 18271811236981057456
58051976 100 18335988640088972013
93112 12 18408603638855795756

> <PUBCHEM_SHAPE_MULTIPOLES>
263.52
6.98
1.76
1.14
1.77
0.5
-0.04
0.12
1.63
-0.22
0.14
-0.51
0
0.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
516.251

> <PUBCHEM_SHAPE_VOLUME>
156

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0011168 (L-beta-aspartyl-L-serine)

Structure for BMDB0011168 (L-beta-aspartyl-L-serine)