Bovine Metabolome Database: Showing structure for BMDB0063852 (Glutaminylglutamic acid)

7020029
  -OEChem-12232223363D

36 35  0     1  0  0  0  0  0999 V2000
   -0.9780    0.3629   -1.3550 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -3.1299   -0.4330 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4826   -2.5787    1.4843 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2334    1.7575    0.8171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7639    1.0687   -0.3388 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7036    1.5938   -1.3830 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660   -0.3969    0.3793 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9700    2.2502    1.1532 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8124   -1.2210   -0.5306 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3447   -1.0828   -0.4328 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5797    0.9402    0.9183 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4977   -0.1701   -0.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0368    1.1301    0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7240    0.2750   -0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7461   -0.1894    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3552    0.4092    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7928   -2.3124    0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003   -0.0182   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4708    1.3121   -0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8252   -1.4425   -1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5555    0.3476    1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549   -0.7251   -1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0883    0.6625   -1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0792    1.7753   -0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5955    1.6555    1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5079   -0.3809    1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2416   -0.7137   -0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7138   -0.8427    1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8129   -0.4086    0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7244    0.9969    0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351    2.1269    1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5048    2.7539    1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8407   -3.9337    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3247   -2.1082   -0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7846   -1.2570   -0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9687    2.3288    0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 17  1  0  0  0  0
  2 33  1  0  0  0  0
  3 17  2  0  0  0  0
  4 19  1  0  0  0  0
  4 36  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 18  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 15 18  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7020029

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 0.36
11 0.33
14 0.57
15 0.06
16 0.06
17 0.66
18 0.57
19 0.66
2 -0.65
26 0.37
3 -0.57
31 0.36
32 0.36
33 0.5
34 0.37
35 0.37
36 0.5
4 -0.65
5 -0.57
6 -0.57
7 -0.73
8 -0.99
9 -0.8

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 cation
1 8 donor
1 9 donor
3 2 3 17 anion
3 4 6 19 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
4

> <PUBCHEM_CONFORMER_ID>
006B1DFD00000001

> <PUBCHEM_MMFF94_ENERGY>
23.7044

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.017

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18333448767833150949
11458722 120 8142093061041990821
13533116 47 15140946354057197448
13631057 29 18197777907133547311
13675066 3 11458433457134781285
14251758 9 8430323411503039493
14528608 73 18412266150758434613
146900 427 18201726166945629001
14787075 74 18270684276312283625
15375358 24 17458351840179686739
15531645 54 10737274754086165553
15537594 2 18131631214634070007
17834072 33 18341895164892607247
19141452 34 11602821336900379224
20567600 254 18410570717351537784
20645477 70 18337391522389689631
21054139 6 18337948025607762335
21524375 3 18410296921934413010
23557571 272 17023465235539144605
23559900 14 17984134855955322203
300161 21 18335135372258975477
312423 11 17987244321787699554
34934 24 18343298184768993127
4340502 62 18187087260659769203
474 4 18335710463758193780
5104073 3 18263087622112082305
53777708 50 18055925294242202457
59755656 215 18410299095161829206
59755656 520 18337385045948071342
67856867 119 18338231553430751170
6913067 236 17967524696855529213
81539 233 18333733511754831422

> <PUBCHEM_SHAPE_MULTIPOLES>
340.85
11.94
2.53
1.09
9.28
1.68
0.02
-3.87
-2.12
-2.73
0.58
-0.49
-0.07
-0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
665.524

> <PUBCHEM_SHAPE_VOLUME>
202.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0063852 (Glutaminylglutamic acid)

Structure for BMDB0063852 (Glutaminylglutamic acid)