Bovine Metabolome Database: Showing structure for BMDB0063981 (Lysylglutamic acid)

7010501
  -OEChem-12282218463D

40 39  0     1  0  0  0  0  0999 V2000
   -0.1624    1.7236   -1.1302 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4676   -1.4765    2.4558 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4060   -2.4274    0.3810 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6912   -1.0834   -1.4720 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4176    0.7718   -1.8613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4165    3.0186   -0.2819 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1522    0.6044    0.8797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0027   -2.5096   -1.5997 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7856    2.0266    0.6338 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8103    0.9480    1.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3461    0.1330   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4109   -0.8954    0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5217    1.4518    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3806   -0.0702    0.5288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0309   -1.6979   -0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6018    0.7978    0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9245    0.2123    0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251   -1.4579    1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0204   -0.0695   -1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5024    2.5931    1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3785    0.2575    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6572    1.4316    1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7884    0.8012   -0.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095   -0.3812   -0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2217   -0.3711    0.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9740   -1.5884    0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.2253   -0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2939    3.3890    0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6287    2.6166   -1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7931    3.8217   -0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7822   -2.3975   -0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4857   -1.0491   -1.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1908    0.4925    1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    0.9478    1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678    1.7972    0.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7346    0.9096    0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1377   -0.7155    0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5028   -3.1268   -0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4294   -3.1087   -2.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3031   -1.9229   -2.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 18  1  0  0  0  0
  3 18  2  0  0  0  0
  4 19  1  0  0  0  0
  5 19  2  0  0  0  0
  6  9  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 33  1  0  0  0  0
  8 15  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  CHG  4   2  -1   4  -1   6   1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
7010501

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
28
14
64
19
39
63
48
34
23
49
6
38
61
4
20
62
75
30
21
59
8
69
17
72
46
66
5
45
52
53
70
35
24
7
3
58
56
31
68
29
25
12
43
67
71
50
36
41
18
16
42
13
2
26
32
74
47
54
60
15
57
9
55
40
51
73
44
22
27
10
37
11
65

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
13 0.57
14 0.19
15 0.5
17 -0.11
18 0.91
19 0.91
2 -0.9
28 0.45
29 0.45
3 -0.9
30 0.45
33 0.37
38 0.45
39 0.45
4 -0.9
40 0.45
5 -0.9
6 -0.85
7 -0.73
8 -0.85
9 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
1 7 donor
1 8 cation
1 8 donor
3 2 3 18 anion
3 4 5 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>
2

> <PUBCHEM_CONFORMER_ID>
006AF8C500000001

> <PUBCHEM_MMFF94_ENERGY>
23.2031

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.007

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 17773874384440875695
11725454 13 14201392828450096331
12553582 1 18410004477563872811
12633257 1 13542189458723681687
12788726 201 18336823079647863753
12969540 114 17095814333724340764
14251751 18 17988363655354873814
14251751 93 18129947779914994726
14251764 38 11603120399678671927
14787075 74 18198337557950796480
15537594 2 18408326588523594811
21501502 16 17970343711472478296
21709351 56 17749673965867103292
23402539 116 18041291959072134460
2871803 45 18409161130221957233
3323516 105 17988651748722608750
5352402 22 16056611966387461029
57096353 35 18040718056234547049
603831 33 18187925049838814753
633830 44 17605298206383514500

> <PUBCHEM_SHAPE_MULTIPOLES>
346.72
9.66
2.64
1.65
2.76
0.14
-0.09
-4.86
4.21
2.62
0.34
-1.22
-0.6
-1.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
666.461

> <PUBCHEM_SHAPE_VOLUME>
209.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0063981 (Lysylglutamic acid)

Structure for BMDB0063981 (Lysylglutamic acid)