ContaminantDB: Showing structure for CHEM028496: 9-Methyldecanoic acid

5312289
  -OEChem-09042106113D

35 34  0     0  0  0  0  0  0999 V2000
   -6.2487    0.5228    0.3300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1304   -1.3367   -0.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594   -0.2098   -0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2675    0.5621    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    0.6164   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0422   -0.2132   -0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1282   -0.1816   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2918    0.6355    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6027   -0.1415   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1473   -1.4081    0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3829    0.6590   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8738    0.6620    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1247   -0.1668    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5539   -1.0926    0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -0.5703   -1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081    0.9371    1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2414    1.4476   -0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8196    1.0175    0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8193    1.4815   -0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776   -0.6187   -1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0459   -1.0718    0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1521   -0.5289   -1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2894    1.4907   -0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2542    1.0457    1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870   -1.0107    0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6374   -0.5473   -1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1247   -1.9025    0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4118   -2.1573    0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9541   -1.1348    1.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3916    1.5346   -0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2890    0.0785   -0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4291    1.0129    1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9328    1.4981   -0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8500    1.0605    1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0552   -0.0271    0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 35  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  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  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  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 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5312289

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
12 0.06
13 0.66
2 -0.57
35 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 1 2 13 anion
3 7 10 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00510F2100000001

> <PUBCHEM_MMFF94_ENERGY>
6.6575

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.355

> <PUBCHEM_SHAPE_FINGERPRINT>
11287383 113 18201720677940481280
12091667 2 17822010913278660701
13533116 47 18334853880049979802
14123238 8 18342176665601996892
1420 363 16805046207162585801
14251718 22 18409729573259188912
14251732 16 18270961357669130800
17834072 33 18409728469537067818
17834076 25 17822010912946312356
187816 3 15864072070216670021
20645477 70 18187926124150779546
220451 1 18409452483328322222
22896161 15 18340205296977212590
23402539 116 18411415112111260965
23521765 1 18341896294157704612
23536379 177 18408323267680223609
42788 4 18412263934771418636
4463277 17 18413389838783610328
57483677 66 18408601461370647610
8209 1 18412545413800464541

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
17.65
1.05
0.67
3.22
0.27
0.01
1.25
0.84
-0.4
0.06
-0.16
0.04
-0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
464.881

> <PUBCHEM_SHAPE_VOLUME>
163.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM028496: 9-Methyldecanoic acid

Structure for CHEM028496: 9-Methyldecanoic acid