Bovine Metabolome Database: Showing structure for BMDB0064054 (Serylglutamic acid)

7023503
  -OEChem-12242200153D

30 29  0     1  0  0  0  0  0999 V2000
    1.5698    3.1074    0.4424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9013   -0.3560    1.5777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6168    0.2880    0.2323 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3455    2.6024   -1.4006 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0934   -1.7765   -1.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7274   -1.6511    1.1444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7054    0.4106   -0.2560 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1738   -2.2153   -0.9459 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3337    1.0708    0.4929 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5066    0.1404    0.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2736   -0.4237   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7148   -0.8916   -0.6429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7549   -0.2596    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366    2.3112   -0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323   -1.0120   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4126   -1.3450    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1124    1.4199    1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2173    0.6769    1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1339   -0.7000    1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440    0.4095   -1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6965    0.4011   -0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5896   -0.9930   -1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7373   -0.2781   -1.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1612   -1.6178    0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8044   -1.4599   -0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1334   -2.7818   -0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2176   -2.1311   -1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    3.9183   -0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5195    0.1786    0.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438   -2.3596   -0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 28  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  1  0  0  0  0
  3 29  1  0  0  0  0
  4 14  2  0  0  0  0
  5 16  1  0  0  0  0
  5 30  1  0  0  0  0
  6 16  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7023503

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.65
11 0.06
12 0.33
13 0.57
14 0.66
15 0.28
16 0.66
2 -0.57
20 0.37
26 0.36
27 0.36
28 0.5
29 0.4
3 -0.68
30 0.5
4 -0.57
5 -0.65
6 -0.57
7 -0.73
8 -0.99
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 cation
1 8 donor
3 1 4 14 anion
3 5 6 16 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
006B2B8F00000001

> <PUBCHEM_MMFF94_ENERGY>
18.7303

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.017

> <PUBCHEM_SHAPE_FINGERPRINT>
12553582 1 18410288078069762526
12841375 25 18410573972641095708
15442244 35 18413108364202499673
17041 50 18260820506181333285
1813 80 18339655455348498318
18186145 218 17894900880737117715
18511873 20 18343301479167158147
20339313 130 18409168835129594033
20361792 2 18408884027395535054
20645477 70 18265884942733453279
20671657 53 18334853917897238801
20711985 344 18043804286795474176
20871998 22 18409719664996782848
20871999 31 18115026290434544900
21069387 34 17631997737503450695
21296965 67 18409446951637129424
23419403 2 17843088516444074440
23532345 12 18202567280846222441
23532345 88 18266171923667898199
23557571 272 18340200779367956040
23598291 2 18340762758279083967
7364860 26 18269554021224284664
81228 2 18118973481728879192

> <PUBCHEM_SHAPE_MULTIPOLES>
284.09
7.29
2.76
1.11
2.57
1.96
-0.05
-5.37
0.09
-2.08
0.68
-0.21
-0.05
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
551.506

> <PUBCHEM_SHAPE_VOLUME>
170

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0064054 (Serylglutamic acid)

Structure for BMDB0064054 (Serylglutamic acid)