Bovine Metabolome Database: Showing structure for BMDB0063752 (Alanylglutamic acid)

128841
  -OEChem-12242200253D

29 28  0     1  0  0  0  0  0999 V2000
    1.2515    3.0394    0.6505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0997   -0.6096    1.6273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283    2.6388   -1.1805 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8425   -1.6401   -1.3401 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5586   -1.6937    0.9102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9769    0.3376   -0.1691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4563   -2.2587   -0.1181 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0722    0.9696    0.5902 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2809    0.0514    0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0162   -0.3983   -0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9587   -0.9771   -0.6117 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9907   -0.4104    0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128    2.2756   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1169   -0.0126   -0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1927   -1.3119   -0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3484    1.2325    1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011    0.5586    1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9534   -0.8421    1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591    0.4339   -1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3949    0.4802   -0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3237   -0.9374   -1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4322   -1.1520   -1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7510    0.9479   -1.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6574    0.1919    0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8300   -0.4122   -1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1031   -2.6571   -0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0024   -2.1142    0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    3.8919    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6167   -2.2178   -1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 28  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 15  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
128841

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
69
61
11
43
54
53
27
4
58
65
46
49
38
28
73
64
15
48
70
35
68
66
36
23
16
29
5
45
47
55
51
71
31
30
10
17
19
67
26
56
33
22
9
25
13
74
24
60
50
2
8
18
63
32
57
3
42
39
7
20
34
62
52
37
6
12
40
44
41
21
14
72
59

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.65
10 0.06
11 0.33
12 0.57
13 0.66
15 0.66
19 0.37
2 -0.57
26 0.36
27 0.36
28 0.5
29 0.5
3 -0.57
4 -0.65
5 -0.57
6 -0.73
7 -0.99
8 0.36

> <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 1 3 13 anion
3 4 5 15 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>
0001F74900000001

> <PUBCHEM_MMFF94_ENERGY>
16.7746

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.865

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17834675272395489468
116883 192 18339070510820536109
12553582 1 18338246968052967922
17041 50 18334847329876414181
1741750 31 8934415416684126590
18186145 218 12035451623115568782
18410436 195 18342452638567735680
19765921 60 11602820215728739943
20281407 28 18271810064681923202
20361792 2 18411704278862786502
20645477 70 18194953265930053687
20671657 53 18409726274761410859
20711985 327 18202010914618742868
20711985 344 18118399549206491360
20871998 22 18411409627079431688
20871999 31 18261955124555360317
21069387 34 17846483864606669031
21731228 192 9799401213875424844
23382010 3 16950571033533051026
23419403 2 18046309086264142020
23500284 214 10809644605173775302
23532345 88 18125147484316153151
23557571 272 18198613355544542336
6049 1 17750240377732820899
7364860 26 18126000704959453369
81228 2 18120380856454209384
9882013 296 12175612997437341135

> <PUBCHEM_SHAPE_MULTIPOLES>
269.38
6.63
2.78
1.15
1.06
2.05
-0.07
-5.81
1.47
-1.24
0.29
-0.09
-0.07
0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
520.875

> <PUBCHEM_SHAPE_VOLUME>
162.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0063752 (Alanylglutamic acid)

Structure for BMDB0063752 (Alanylglutamic acid)