Bovine Metabolome Database: Showing structure for BMDB0063877 (Glutamylserine)

6995653
  -OEChem-12242200033D

30 29  0     1  0  0  0  0  0999 V2000
    0.1304    1.8624    1.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1255    1.0549   -1.4656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1411   -1.7936    1.1452 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741   -2.2716   -0.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1707   -1.8158   -0.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424   -1.7120   -0.9984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7041    0.4058   -0.1300 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6359    2.7014   -0.8689 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5225    1.3106   -0.4259 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7841    0.9244    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0010    0.1861    0.4686 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2604    1.2320    0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282   -0.4834    0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0342    1.1747   -0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133   -1.2344    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6119   -1.5415   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    0.6770   -1.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6605    1.0080   -0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421    1.6286    1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8975    0.2856    1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407   -0.6919    1.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953   -0.5783    1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5109   -0.0517   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7415    2.2040    0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0245    0.9914    0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4625    2.8042   -1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902    3.3102   -0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5343    0.1964   -1.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4264   -2.7057    0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4059   -2.9453   -0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 14  1  0  0  0  0
  2 28  1  0  0  0  0
  3 15  1  0  0  0  0
  3 29  1  0  0  0  0
  4 16  1  0  0  0  0
  4 30  1  0  0  0  0
  5 15  2  0  0  0  0
  6 16  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  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 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6995653

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
11 0.36
12 0.57
13 0.06
14 0.28
15 0.66
16 0.66
2 -0.68
23 0.37
26 0.36
27 0.36
28 0.4
29 0.5
3 -0.65
30 0.5
4 -0.65
5 -0.57
6 -0.57
7 -0.73
8 -0.99
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 cation
1 8 donor
3 3 5 15 anion
3 4 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>
006ABEC500000001

> <PUBCHEM_MMFF94_ENERGY>
18.7588

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.019

> <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 18335134297852707949
12382932 28 18272923917078705394
12553582 1 18122068606934662210
12932764 1 17986114234636149801
13296908 3 18413109454738973530
14251705 54 18339085998303690026
14251711 518 18340198596734019322
14350558 41 18411984675955719272
15001771 113 18340781338117695792
16945 1 18262798441315383769
17990270 104 18408323310925263178
18522851 268 18187922945151982245
19766037 51 18191052120763951794
20201158 50 18338792308571611370
20442098 301 18272651285249895750
20645477 70 18263359373040422735
21069387 34 17417232265622169077
21501502 16 18336546122517441761
21524375 3 17393047652840256964
22721475 48 18127693721275571946
22802520 49 18187922915319495037
23552423 10 18336548308339277881
2748010 2 18411978061674415274
58051976 100 18334862753119876245
58051976 378 18046910651930528020
7364860 26 18340208600023789256
74978 22 18335422344145296741
81228 2 17979633438218830616
9709674 26 18335699494232417083

> <PUBCHEM_SHAPE_MULTIPOLES>
284.09
5.87
2.67
1.11
1.03
0.13
0.02
1.89
-0.55
-0.7
-0.32
0.2
-0.14
0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
553.582

> <PUBCHEM_SHAPE_VOLUME>
169.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0063877 (Glutamylserine)

Structure for BMDB0063877 (Glutamylserine)