Bovine Metabolome Database: Showing structure for BMDB0004706 (8(R)-Hydroperoxylinoleic acid)

6438758
  -OEChem-09032120523D

54 53  0     1  0  0  0  0  0999 V2000
    2.2332   -3.5503   -0.3924 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261   -4.1898    0.5561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3960   -0.4987    0.9422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2732    0.6188   -0.6878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1203   -1.7845    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3339   -0.9785   -0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759   -1.4290   -0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5920   -1.3987    0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4460   -2.1495   -0.2094 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8090   -0.5742   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0702   -0.9610    0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6890   -1.6825   -0.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8357    2.9104   -0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3431    3.0163    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7266    2.8109    1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5408    3.1819   -1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5154   -0.7036   -0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3043    0.0884    0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1840    2.6335    0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2838   -0.1920    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574    1.4778    0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0176    3.3544   -0.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3266   -2.8537   -0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274   -1.6222    1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4864   -1.1280   -1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1455    0.0894   -0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0246   -1.6463   -1.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3288   -0.3454   -0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4271   -1.2723    1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7910   -2.4631    0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -1.9698    0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6047    0.4913    0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9762   -0.7056   -1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2765   -2.0279    0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9259   -0.7653    1.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9277   -2.1908   -1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1386    3.7860   -0.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9975    2.0340   -0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1850    3.8727    0.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0297    2.1230    0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3721    1.9970    1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6165    3.7231    1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021    4.0518   -1.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4181    2.3060   -1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3969   -0.4977   -1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -0.4079    1.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2498    0.1168    1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7453    3.5547    0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9232    1.5474    0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1844    4.2621   -0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6011    3.4331   -1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3941    2.5029   -0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8027   -4.4407   -0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1789    0.0058    0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2 53  1  0  0  0  0
  3 20  1  0  0  0  0
  3 54  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 20  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 17  2  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 19  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 22  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 17 45  1  0  0  0  0
 18 21  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 21  2  0  0  0  0
 19 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6438758

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
13
54
86
36
18
127
129
97
43
108
67
111
78
47
80
38
70
20
131
37
5
51
130
69
8
48
40
3
14
93
39
11
41
100
112
92
31
56
132
49
64
65
109
82
106
63
29
121
88
15
26
105
21
124
2
107
61
44
55
89
34
94
22
68
98
62
6
133
113
32
33
117
42
30
91
110
126
53
96
28
27
17
81
72
84
85
16
45
12
99
35
60
104
50
52
87
4
115
73
10
101
123
90
122
120
76
24
74
103
23
102
114
25
57
58
77
116
75
95
79
66
59
9
125
119
7
46
128
71
118
83

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.28
11 0.06
12 -0.29
15 0.14
17 -0.29
18 0.28
19 -0.29
2 -0.4
20 0.66
21 -0.29
3 -0.65
36 0.15
4 -0.57
45 0.15
48 0.15
49 0.15
53 0.4
54 0.5
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 22 hydrophobe
1 3 acceptor
1 4 acceptor
3 3 4 20 anion
3 5 6 7 hydrophobe
3 8 10 11 hydrophobe
5 13 14 15 16 19 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00623F6600000001

> <PUBCHEM_MMFF94_ENERGY>
8.4538

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10688039 33 18113899346893152716
12717326 135 16372665390729963021
13075007 39 17825121538789294257
13402501 40 18408881854015729620
14178342 30 16683146974081761632
16760501 71 18339645654613183723
17810953 82 18269557298558573192
20429552 37 18409730690341348925
3014063 31 18411138021837548316
59755656 215 18410574002373999197

> <PUBCHEM_SHAPE_MULTIPOLES>
429.27
14.13
5.15
0.99
25.99
0.7
0.02
-1.21
-3.41
-5.45
0.46
-0.12
0.3
1.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
799.057

> <PUBCHEM_SHAPE_VOLUME>
267.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0004706 (8(R)-Hydroperoxylinoleic acid)

Structure for BMDB0004706 (8(R)-Hydroperoxylinoleic acid)