Bovine Metabolome Database: Showing structure for BMDB0096020 (Spermine dialdehyde)

217390
  -OEChem-09042100433D

34 33  0     0  0  0  0  0  0999 V2000
    6.9780   -1.0402   -0.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9635    1.0712   -0.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0621    0.6445   -0.0041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0628   -0.6479    0.0109 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5878    0.4397   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6148   -0.5097   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9367   -0.2824   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9297    0.2698    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3280   -0.0749    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3225    0.0825    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5070    0.8908    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5099   -0.8730    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8379    0.1771    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8343   -0.1476    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5270    1.0923    0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5307    1.0925   -0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5572   -1.1707    0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726   -1.1474   -0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9909   -0.9351   -0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9844   -0.9234    0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9578    0.9096    0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9762    0.9191   -0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0149    1.2457   -0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0101   -1.2588    0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4026   -0.7279   -0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3850   -0.7172    0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3845    0.7335   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3804    0.7278    0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4818    1.5442   -0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4782    1.5224    0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4823   -1.5212   -0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4949   -1.5102    0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7202    0.8394    0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7226   -0.8023    0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
217390

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
70
10
55
48
28
42
54
57
71
40
46
51
78
69
53
85
82
23
14
34
47
66
11
84
43
12
80
49
65
19
76
67
45
68
50
86
41
63
81
79
2
64
25
9
52
60
75
5
44
3
16
18
36
29
13
15
37
30
24
58
22
56
17
83
61
8
39
62
21
59
20
6
73
74
27
35
38
4
7
33
72
31
26
77
32

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.27
11 0.06
12 0.06
13 0.45
14 0.45
2 -0.57
23 0.36
24 0.36
3 -0.9
33 0.06
34 0.06
4 -0.9
7 0.27
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 4 cation
1 4 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0003512E00000001

> <PUBCHEM_MMFF94_ENERGY>
-5.2479

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
12091667 2 18341613733524835403
13533116 47 16878493567150768320
1420 363 17749391472867007754
14251764 18 18410573980856483850
14251764 46 17275386508232156170
14729087 3 18342454829591887313
17834076 25 18410573993741385730
18006028 8 16988843878018329113
20281389 69 18408601465945417144
20621476 8 18040713641292918901
21315763 28 18411981390722391149
220451 1 15864065494294329082
22224240 67 13326851128430685716
23035841 295 17822007618532342682
23402539 116 18131627911133910093
23521765 1 18341895198935613447
28498 318 18342458110951936014
33684 2 18410854360616547019
42788 4 18410856577188975848
4463277 17 18409729577696905773
57583515 80 18409168818471860481
59567204 34 18201440221784572377
59755656 520 17968090954182233819
8209 1 18410855468718096397

> <PUBCHEM_SHAPE_MULTIPOLES>
266.41
22.49
0.93
0.59
0.19
0.01
0
0.23
-0.02
-0.01
0
0
0
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
483.946

> <PUBCHEM_SHAPE_VOLUME>
168.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0096020 (Spermine dialdehyde)

Structure for BMDB0096020 (Spermine dialdehyde)