Bovine Metabolome Database: Showing structure for BMDB0063755 (Alanylisoleucine)

7408078
  -OEChem-12242200273D

32 31  0     1  0  0  0  0  0999 V2000
   -1.5836   -0.2250   -1.5117 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2968   -2.2910    1.0168 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3291   -2.2201   -1.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3990    0.0949    0.4576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7706    1.1345   -0.3778 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0305    0.5784    0.6310 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9069   -0.2105   -0.0820 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7582    2.0970    0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999    0.3500   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7891    0.4145    0.4821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5479    0.0603   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6189    2.7688   -0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121   -1.7216   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4624   -0.8300    1.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1032    0.2216    1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8916    0.1086   -1.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5738    2.5826    1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8498    2.2842    1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3735    0.5468   -1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1662    0.9910    0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7285   -0.6857    0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4785    0.2517    1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5388    1.1105    1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4440    3.8412   -0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5237    2.6646   -1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7709    2.3748   -1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6108    1.4027    0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0770    0.5572   -1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3656    1.9983   -0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7511   -1.5210    0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7824   -1.3703    1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3611   -0.5725    1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  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
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
7408078

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
91
31
104
64
76
66
46
48
109
106
47
110
65
54
83
43
74
96
21
89
79
36
56
42
26
107
84
61
11
77
57
102
108
101
49
73
95
58
39
34
93
35
50
8
37
86
18
80
78
45
60
12
59
33
90
105
81
111
51
99
20
72
88
55
87
6
70
92
103
98
100
17
24
32
67
53
14
52
3
85
27
82
23
10
29
22
7
40
94
97
13
15
25
63
75
19
71
38
30
44
16
5
4
62
68
41
28
69
9
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.56
11 0.57
13 0.91
2 -0.9
22 0.37
27 0.45
28 0.45
29 0.45
3 -0.9
4 -0.73
5 -0.85
7 0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
1 9 hydrophobe
3 2 3 13 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
007109CE00000001

> <PUBCHEM_MMFF94_ENERGY>
20.8848

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.726

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18340484560235650324
10922049 32 18266188407789264272
10980938 120 18271805692215136377
12326174 3 18339357466249083554
13380536 305 18337679732033232892
15775835 57 17916305111480151264
16945 1 18261656152050469624
18186145 218 17988368194734047416
20645477 70 18270394984954069271
20671657 1 18046630289672698028
20711985 344 17260477967751381110
21028194 46 18267870655931613440
21524375 3 18124314062891604256
21730867 7 18410579478562484787
23557571 272 16660637467157900743
23558518 356 17977937218347699682
25 1 18341338867869888012
2748010 2 18052812551170241580
3060560 45 18202279182634432790
528862 383 18342454816158190215
7364860 26 18272935990015327380
81228 2 17188406071677806706

> <PUBCHEM_SHAPE_MULTIPOLES>
260.54
5.41
2.51
1.1
4.26
0.05
-0.16
-1.53
0.69
-1.91
-0.24
0.2
0.21
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
495.739

> <PUBCHEM_SHAPE_VOLUME>
160.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0063755 (Alanylisoleucine)

Structure for BMDB0063755 (Alanylisoleucine)