Bovine Metabolome Database: Showing structure for BMDB0096149 (N1,N8-Diacetylspermidine)

389613
  -OEChem-12252223023D

39 38  0     0  0  0  0  0  0999 V2000
   -5.2623   -1.3464    1.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8928   -0.7397   -0.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7580    1.4758   -0.2474 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2872   -0.1171   -0.6727 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5710   -0.8077   -0.2949 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6846    1.2920   -0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3979    1.5140    0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9128    1.3375    0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9927    1.6756    0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2239    1.6313   -0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2202    1.1514   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3998    0.3182   -1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8052   -1.2659   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8094   -1.2444    0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7790   -2.4484   -1.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7014   -2.4264    1.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6322    0.3228   -0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7816    2.0622   -0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4494    2.4823    1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095    0.7323    1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442    2.3015    1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8216    0.5590    1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733    2.6505    1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    0.9109    1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1672    2.4522   -1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1139    1.8176    0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6679    2.1938   -0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0644    1.2333    0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3333    1.9309   -0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780    0.3942   -1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5354    0.1104   -1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9382   -0.1653   -1.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7350   -1.2942    0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8017   -2.5294   -1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9657   -3.3658   -0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5545   -2.3291   -1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0303   -3.1800    0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6882   -2.8762    1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3152   -2.0957    2.0504 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 27  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 32  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  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 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
389613

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
11 0.3
12 0.3
13 0.57
14 0.57
15 0.06
16 0.06
2 -0.57
27 0.36
3 -0.9
32 0.37
33 0.37
4 -0.73
5 -0.73
7 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 donor
1 5 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0005F1ED00000001

> <PUBCHEM_MMFF94_ENERGY>
1.7812

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10378564 45 12035722077765140280
11159736 12 18411417306338479997
11796584 16 18270964540013310220
12596602 18 17846780698360043552
13167823 11 18410576188707349653
13955234 65 18197497539863033432
14123255 352 9511464411860673313
14123256 34 18270974470426020238
1420 369 18343585165708998429
14251732 16 18272366512440032352
14251751 18 18202279221067786915
17857418 61 18412261735690082343
20645477 70 18113339726008721536
220451 1 18337965518798607508
23596394 208 15574991711510072616
316301 35 18270394013647674163
4259306 186 18187366544997196489
5104073 3 17988927777475508777
559249 180 18411136893089200905
57483677 66 18410012139036546296
7062679 13 18340204202135312799
76465 3 18408884010316035572

> <PUBCHEM_SHAPE_MULTIPOLES>
302.59
15.21
2.73
1.02
0.16
1.13
0.01
11.24
0
0.27
0.26
0
0.26
-1.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
559.489

> <PUBCHEM_SHAPE_VOLUME>
189.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0096149 (N1,N8-Diacetylspermidine)

Structure for BMDB0096149 (N1,N8-Diacetylspermidine)