Bovine Metabolome Database: Showing structure for BMDB0004701 (9,10-Epoxyoctadecenoic acid)

6246154
  -OEChem-09032120523D

53 53  0     1  0  0  0  0  0999 V2000
   -4.3040   -1.5505   -0.4130 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3433    1.6231   -0.5486 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7831    1.2136   -2.7100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1025   -1.2639    0.3142 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4124   -0.5874   -0.9894 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1291   -2.4009    0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9392    0.7962   -1.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6709   -1.9441    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3219   -3.1103    0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846   -2.6628    0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0087    1.8160   -1.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2629   -1.7090   -0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552    2.4670   -0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132   -1.2491   -0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7900    2.2641    0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3431    1.8549    0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951   -0.3715   -1.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752    1.6245    2.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3854    1.2466    2.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3733    0.8863   -1.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6676    1.0573    4.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1919   -0.7193    1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8936   -0.8844   -1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3716   -3.0165    1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2486   -3.0472   -0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8468    0.7947   -1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891    1.1246   -0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -1.2866   -0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5314   -1.3459    1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1016   -3.7807    1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883   -3.6955   -0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9376   -2.1838    1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195   -3.5575    0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1285    2.0256   -2.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6214   -0.8229   -0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1537   -2.2044   -1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4384    3.1911   -1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8061   -0.7074    0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3671   -2.1266   -0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4567    1.5320    0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9948    3.2153    1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3330    2.6372    0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0981    0.9464    0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2391   -0.0763   -1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1534   -0.9366   -2.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3194    2.5364    2.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7326    0.8310    2.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270    0.3220    2.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446    2.0300    2.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4680    1.9773    4.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    0.2590    4.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7169    0.7868    4.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983    2.4324   -0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 20  1  0  0  0  0
  2 53  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  2  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 20  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 21  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6246154

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
7
34
39
47
54
80
26
18
98
17
1
83
59
19
77
48
134
68
76
27
101
46
16
107
109
90
3
86
20
11
50
49
64
88
30
45
93
85
133
94
65
95
2
97
8
14
110
71
100
29
57
56
4
126
36
25
22
111
105
74
51
114
79
132
35
31
103
28
24
82
21
117
108
78
12
89
75
113
33
9
112
61
13
81
58
91
122
60
37
42
115
10
96
41
67
52
106
127
84
23
5
69
66
135
124
92
99
131
40
73
123
119
38
121
15
128
118
116
32
53
63
55
130
102
87
44
62
120
72
70
104
129
43
125

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.3
11 -0.29
13 -0.29
15 0.14
17 0.06
2 -0.65
20 0.66
22 0.1
23 0.1
3 -0.57
34 0.15
37 0.15
4 -0.05
5 -0.05
53 0.5
6 0.09
7 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 21 hydrophobe
1 3 acceptor
3 2 3 20 anion
5 13 15 16 18 19 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
005F4F0A00000006

> <PUBCHEM_MMFF94_ENERGY>
7.6611

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10708813 3 18042413447425046414
11370993 70 18260827085838947118
12539773 59 17409911545384580845
13617811 41 18189320313495797461
13947920 24 17977122454667799884
14251740 79 18339941328503621518
14251745 187 18268145533833068097
14251757 17 18341335607921210120
15322687 12 18045490929274741301
15848702 105 18187087282008043826
22749437 52 18260552190747093038
23419403 2 17774435096109628496

> <PUBCHEM_SHAPE_MULTIPOLES>
414.56
7.62
3.68
2.91
0.24
1.31
2.15
0.69
-5.21
0.75
1.04
-2.72
-2.6
0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
781.317

> <PUBCHEM_SHAPE_VOLUME>
257.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0004701 (9,10-Epoxyoctadecenoic acid)

Structure for BMDB0004701 (9,10-Epoxyoctadecenoic acid)