ContaminantDB: Showing structure for CHEM006913: (E)-2-NONENOIC ACID

5312586
  -OEChem-10091916183D

27 26  0     0  0  0  0  0  0999 V2000
   -4.6929   -0.4126   -1.1086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1884    1.1853    0.4399 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570   -0.5254    0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4155    0.3770   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8955    0.1774    0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7716   -0.3294   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2648   -0.7266    0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8828    0.6064   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093   -0.0627    0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5857   -0.4964   -0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8814    0.2072   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510   -0.8934    1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2207   -1.4049   -0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4615    1.2473    0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2074    0.7609   -1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308    1.0599    0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7074    0.5451   -0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7363   -1.1975   -0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9979   -0.7020    0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1109   -1.0383    1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2489   -1.6430    0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7000    0.9712   -1.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9632    1.4707    0.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    0.0829   -0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7644    0.8041    1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4493   -1.3610   -0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5724    0.0183   -1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 27  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5312586

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
66
114
74
97
70
39
4
53
46
107
86
118
49
37
120
3
18
113
63
121
68
116
71
104
92
2
100
56
57
110
10
58
119
62
108
35
101
36
59
12
81
61
112
6
11
79
98
109
20
78
117
76
103
67
30
84
93
105
89
45
22
40
5
48
13
47
102
41
17
52
21
115
73
33
122
32
99
23
28
34
29
77
69
75
80
15
19
44
88
14
65
96
51
25
60
8
95
38
91
9
106
50
83
72
7
55
43
16
94
24
87
26
90
85
31
111
27
54
82
42
64

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
10 -0.14
11 0.71
2 -0.57
25 0.15
26 0.15
27 0.5
7 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 8 hydrophobe
3 1 2 11 anion
3 3 4 6 hydrophobe
3 5 7 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051104A00000001

> <PUBCHEM_MMFF94_ENERGY>
4.0427

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.514

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 17240489108846913940
11062470 55 18187085053004134034
11401426 45 18335138713411137858
114248 4 17775565351271285114
13690532 89 14405187266093761754
14123238 8 18259703402066721854
1420 363 13758358886383312220
14251718 22 17489586783802683652
14252887 29 9583529728503221360
14455015 7 13686303491089039084
15501527 16 16877949364560703620
15501527 24 18272932743410396252
17834072 33 17632574989661238684
17834076 25 18187366532444513010
18342897 14 13984661451627506982
187816 3 18060702796766264586
20300324 65 18201720639317690665
20432913 95 10592049067729622676
20645477 56 16443065019347362722
20645477 70 18339081480736819606
20719005 15 11887956545223064912
20767249 13 13614520753372487528
20767249 213 16515404087992606454
20828058 44 10737290142669157121
21119208 17 17989487424508855642
22485316 2 16702019764411480998
23402539 116 18131348592141279852
23402655 69 18411979126704855476
366044 4 17821447967208990858
42 15 8358260345587151210
42788 4 18408324389204562954
449060 50 15791734096344624754
49783359 22 9151173134293384848

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
12.78
0.89
0.83
6.64
0.03
0.05
-3.91
2.1
0.15
-0.06
-0.71
-0.05
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
392.921

> <PUBCHEM_SHAPE_VOLUME>
136.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006913: (E)-2-NONENOIC ACID

Structure for CHEM006913: (E)-2-NONENOIC ACID