Bovine Metabolome Database: Showing structure for BMDB0064068 (Threonylalanine)

7010577
  -OEChem-12282219043D

27 26  0     1  0  0  0  0  0999 V2000
   -2.1160    1.1876    1.2452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318   -1.8658    0.9432 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7466    1.2963   -1.0559 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0657    1.1960    1.2025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9857   -1.2827   -0.0767 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5714   -0.2794   -0.3440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8336   -0.4451   -0.5190 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0815    1.0301   -0.1731 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5480   -0.9562    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093   -0.5792    0.1106 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3754    1.5790   -0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5298   -1.6482   -0.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    0.7674    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7661   -0.5837   -1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594    1.6528   -0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8023   -2.2821   -0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8473   -1.0520   -0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1772   -1.1642    0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8592   -0.9528    1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2586    1.1292   -0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4471    2.6547   -0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4181    1.4226   -1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623    0.4060   -1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9655   -2.5850   -0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5486   -1.3405   -1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5618   -1.8491   -0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2247    1.0057    1.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 27  1  0  0  0  0
  2  9  2  0  0  0  0
  3 13  1  0  0  0  0
  4 13  2  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
7010577

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
67
59
68
9
82
44
33
62
52
63
26
61
6
45
30
49
55
66
71
42
23
2
79
38
18
57
17
72
77
76
41
14
29
60
51
80
84
32
12
19
46
37
25
13
50
81
75
64
43
7
4
69
22
20
36
56
10
28
48
70
73
58
40
21
83
15
65
35
8
47
74
27
3
78
53
34
5
54
11
24
31
39
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 0.19
13 0.91
16 0.45
17 0.45
18 0.45
2 -0.57
23 0.37
27 0.4
3 -0.9
4 -0.9
5 -0.85
6 -0.73
7 0.56
8 0.28
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 donor
3 3 4 13 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
006AF91100000001

> <PUBCHEM_MMFF94_ENERGY>
20.0687

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.729

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412259545161893836
12162725 195 18261669367606778180
12932764 1 18114468842418651411
14325111 11 18408321073099556895
14390081 3 18272086127804363192
15310529 11 17775283880489536063
15775835 57 18335138657144332189
16945 1 18266739279994183335
18186145 218 18338802204149692719
19973954 147 18342742896715234038
20653085 51 18338242557168637691
21028194 46 18411699902391189222
21947302 44 18272647931186113280
22802520 49 18059868215974858892
230 275 18334573521258012608
23402539 116 18192413380599355351
23557571 272 17917146220848082903
2748010 2 18409737244018259575
305870 269 18114733841969438698
3248919 1 18187643647739495366
5084963 1 18409169883112274199
74978 22 18340207362693289478
8030462 33 17846500313819780708
8050 44 18272077348902214648
81228 2 18044109062033296715

> <PUBCHEM_SHAPE_MULTIPOLES>
234.09
5.77
1.91
1.02
0.29
0.2
0.12
-2.1
-0.62
0
0.05
-0.16
-0.19
0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
449.449

> <PUBCHEM_SHAPE_VOLUME>
142.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0064068 (Threonylalanine)

Structure for BMDB0064068 (Threonylalanine)