ContaminantDB: Showing structure for CHEM009685: 2,6,8-Trimethyl-4-nonanone

61057
  -OEChem-10091912183D

37 36  0     1  0  0  0  0  0999 V2000
    0.6786    1.6435   -0.5739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2319   -0.5272   -0.5157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8260    0.1232    0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3256    0.4794    0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875   -0.7306   -0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8901   -1.8759   -0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0503    0.5640   -0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2855    0.4825    0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3833   -0.4081    0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6571    1.4144   -0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1548   -0.8034    0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7948    0.1183   -1.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6057   -0.4799    1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843    0.1371   -1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6495   -0.5348    1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2898    1.0528    0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5866    0.9796    1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120   -1.1917   -1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730   -1.4066    0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7992   -1.7645   -1.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0657   -2.4764    0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2302   -2.4748   -1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9735    0.1100    1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6627    1.5013    0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9972   -1.4268    0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0327    2.3131   -0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5130    0.9360   -1.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7038    1.7331   -0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1503   -0.5975    0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7555   -1.6272    1.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3585   -1.1138   -0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1462    1.1543   -1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9660    0.0795   -1.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6070   -0.4874   -1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3279   -0.8768    2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.5101    1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3726   -1.1373    0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61057

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
5 0.06
7 0.45
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 6 hydrophobe
3 4 10 11 hydrophobe
3 9 12 13 hydrophobe
4 2 3 4 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000EE8100000001

> <PUBCHEM_MMFF94_ENERGY>
23.6905

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.622

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 13830133883920046954
11132069 177 18273492364727278886
12251169 10 18201434796406381362
12346177 29 17988633129696678031
124424 183 18040149600476034381
12500047 106 18060411426332661702
12932764 1 18334005120901454396
13380535 76 17917994966626448359
13581323 91 18202288021640145619
13675066 3 18408882928010397634
15375462 189 18114173138568678418
17834072 33 17385732442760060403
18186145 218 17346602958352120394
18511873 20 18411419518199093320
19026448 5 17313110747569717828
19422 9 17530969085462046656
20279233 1 16917351446184734550
20281475 54 17603583062527820634
20645477 56 17775281698619555026
20645477 70 16298380258610501466
20828058 21 18408329886219493438
22094290 60 13190334651907546334
22485316 2 17676205779788134098
22959321 105 10952047853629028153
23402539 116 15913325767356160865
23559900 14 17418098724303968494
42 15 18408605859337855786
449060 50 17632856460390364128
53428517 58 11815892366525544552
57812782 119 16917349229485653160
6430166 295 18340765961844586505
69090 78 16917064464690653023
74978 22 18340485685237572148

> <PUBCHEM_SHAPE_MULTIPOLES>
261.66
8.78
1.4
1.09
2.91
0.14
0
0.08
-1.6
-1.1
0.34
0.51
0.01
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
483.683

> <PUBCHEM_SHAPE_VOLUME>
166.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009685: 2,6,8-Trimethyl-4-nonanone

Structure for CHEM009685: 2,6,8-Trimethyl-4-nonanone