Bovine Metabolome Database: Showing structure for BMDB0005769 (Balenine)

10198648
  -OEChem-09032121073D

33 33  0     1  0  0  0  0  0999 V2000
   -0.5319   -1.8967   -1.8897 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773   -0.8565    1.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5523   -3.1689   -0.3244 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9918   -0.6248   -0.1913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5338    2.0343   -0.1091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9480   -0.1181    0.2489 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1096    1.8833   -0.7520 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0609   -1.5336    0.4340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8736   -0.7986    1.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7319    0.2362    0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4344    1.5442    0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2413   -0.3618    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7557   -2.2810   -0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0246    0.6245   -0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4153    1.0003   -0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4014    0.9239    0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7300    3.3934   -0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6384   -2.2882    0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817   -0.3138    2.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5284   -1.5213    1.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7126   -0.1577   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787    2.1580    0.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1229    0.2029   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    1.5480   -0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3742    1.1192   -0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9899    0.0027    0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3026    1.3347    1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7955    3.6328   -0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1733    4.0664    0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3641    3.4739   -1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774   -2.4059   -2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2343    1.4967   -1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0456    2.0330   -0.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 31  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 21  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  2  0  0  0  0
  7 16  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  2  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10198648

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.65
10 0.05
11 -0.3
12 0.57
13 0.66
14 0.06
15 0.04
16 0.27
17 0.26
2 -0.57
21 0.37
22 0.15
25 0.15
3 -0.57
31 0.5
32 0.36
33 0.36
4 -0.73
5 0.05
6 -0.57
7 -0.99
8 0.36
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 7 cation
1 7 donor
3 1 3 13 anion
3 5 6 15 cation
5 5 6 10 11 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
009B9E7800000001

> <PUBCHEM_MMFF94_ENERGY>
15.069

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.731

> <PUBCHEM_SHAPE_FINGERPRINT>
10871710 139 18048324641164164932
12138202 97 17917712417918385086
12173636 292 18410287051672584886
12186901 62 18058741337142871334
13134695 92 17252862754575928727
14123255 52 18408323272486945588
14648413 74 17618225001498362859
15534591 1 18333732459466868562
17492 54 18339063982875895749
17834072 32 18336549296240375892
18186145 218 17987242122875213850
19868273 293 18343582966918000954
20645477 56 18272377511666167408
20711983 138 8070022251120752175
21421566 26 17556021629805292214
21524375 3 18336262327862635818
22620623 9 17274247491463868591
23227448 37 18268148845527634308
23557571 272 17986126320874275582
4175511 318 18130514131825191110
7364860 26 17478038368305299667
81228 2 17985532597243496731

> <PUBCHEM_SHAPE_MULTIPOLES>
312.32
7.05
3.27
1.14
8.68
0.16
-0.07
6.49
-0.77
-2.28
-1.1
0.06
-0.48
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
632.193

> <PUBCHEM_SHAPE_VOLUME>
183.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0005769 (Balenine)

Structure for BMDB0005769 (Balenine)