Bovine Metabolome Database: Showing structure for BMDB0003764 (Glutamylalanine)

6992506
  -OEChem-12232223533D

29 28  0     1  0  0  0  0  0999 V2000
   -0.0256    2.0378    1.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0003   -1.8210   -0.6654 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1021   -2.2866    0.1529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9014   -1.2688    0.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1693   -1.9458   -0.7248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8559    0.5161   -0.3254 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938    2.5784   -1.0629 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4468    1.2391   -0.5255 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6192    0.8310    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1273    1.3171    0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4177   -0.5170    1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2026    0.4346    0.1926 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0906    1.4840   -0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2957   -1.6475    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7955   -0.9515    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3664    0.5439   -1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420    0.8003   -0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729    1.5869    1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2711   -0.7415    1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5340   -0.4968    1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1550    0.6121    1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6388   -0.0310   -1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5639    2.5759   -1.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8384    3.2380   -0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1066    1.4501   -0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6935    2.4919   -0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1621    1.3235   -1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4190   -2.7031   -0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0318   -3.0089   -0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 15  1  0  0  0  0
  2 28  1  0  0  0  0
  3 14  1  0  0  0  0
  3 29  1  0  0  0  0
  4 15  2  0  0  0  0
  5 14  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  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 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6992506

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
32
36
107
79
25
74
87
92
65
19
100
96
31
104
5
99
37
89
16
54
43
27
23
106
98
76
14
8
9
81
66
55
10
53
26
44
72
80
84
56
24
97
2
46
17
6
60
105
71
48
18
82
101
64
91
85
103
61
50
94
29
39
51
68
93
102
12
35
45
86
34
4
108
58
28
78
21
57
38
63
52
59
30
70
49
33
69
95
90
7
73
15
47
40
62
11
41
88
42
77
3
13
67
22
83
20
75

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.57
11 0.06
12 0.36
14 0.66
15 0.66
2 -0.65
22 0.37
23 0.36
24 0.36
28 0.5
29 0.5
3 -0.65
4 -0.57
5 -0.57
6 -0.73
7 -0.99
8 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <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 4 15 anion
3 3 5 14 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
006AB27A00000001

> <PUBCHEM_MMFF94_ENERGY>
16.5061

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.866

> <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 18335132073175745213
11987891 36 18335420226541673707
12382932 28 18271231747024014370
12932764 1 18058448888572153037
13296908 3 18411979131073734331
14251705 54 18410858793223678987
14251711 518 18338785711433766563
14251717 144 18339072817423643759
14350558 41 18410855477361025472
15001771 113 18340494343997278872
15775835 57 18126852826671225355
17990270 104 18335137596350486258
19766037 51 18190203267711929643
20201158 50 18337101259529842859
20442098 301 18271801354303565735
20559304 39 18340205309846439625
20645477 70 18261668298539969919
21501502 16 18408605885651108221
23552423 10 18335140912086461117
23598291 2 18261689094455437533
2748010 2 18339631253044261406
3312278 4 18413388709238782200
58051976 100 18333734615661848453
58051976 378 18192150610236724452
7364860 26 18339924921654905236
8199 65 18337670935560396162

> <PUBCHEM_SHAPE_MULTIPOLES>
269.38
5.68
2.74
0.93
2.9
0.06
0.08
2.19
-0.07
-0.87
-0.43
-0.32
-0.23
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
522.407

> <PUBCHEM_SHAPE_VOLUME>
162.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0003764 (Glutamylalanine)

Structure for BMDB0003764 (Glutamylalanine)