Bovine Metabolome Database: Showing structure for BMDB0002023 (Ethyladipic acid)

152459
  -OEChem-09032120143D

26 25  0     1  0  0  0  0  0999 V2000
   -1.9315   -1.9123    0.6796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0125   -1.2054   -1.4739 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5849    0.5573   -0.3851 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4662   -1.0639    0.7539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6384    0.4323    0.2971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2905    0.9814   -0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350    0.1514    0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8109    1.3863    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2443    0.7681   -0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834   -0.9545   -0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1258    0.8877    0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4625   -0.0283    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598    0.3281    1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3164    1.0570   -1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1618    2.0028    0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470   -0.8677   -0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9642    0.0615    1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5886    2.3745    0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9332    1.5155   -1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2251    0.8308   -1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515    1.7784    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4409   -0.0540    0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0388    0.7341    1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9169    1.6239    0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0830   -2.8041    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3931    0.0534   -0.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 25  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
152459

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
202
54
195
109
154
143
173
80
105
170
108
180
182
120
100
193
23
166
115
159
104
176
116
134
32
171
181
124
49
187
194
184
19
138
172
153
160
24
177
149
67
189
87
140
201
30
167
164
191
112
197
163
78
183
127
179
136
27
12
188
198
22
110
85
59
157
200
139
192
118
33
121
142
132
169
16
20
34
190
178
150
15
165
196
144
147
43
168
86
107
18
185
4
53
28
122
77
21
55
199
155
50
8
174
156
7
79
70
41
106
61
152
99
133
114
119
71
146
98
102
94
161
37
10
88
145
90
44
5
97
75
125
66
31
60
25
57
81
137
51
141
6
26
148
101
117
126
56
131
123
113
29
129
9
74
68
186
64
83
2
158
17
162
39
36
151
65
96
52
48
63
42
3
46
69
89
111
135
72
130
128
45
40
38
58
175
73
62
13
14
93
82
92
103
47
35
76
11
84
91
95

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.65
10 0.66
12 0.66
2 -0.57
25 0.5
26 0.5
3 -0.65
4 -0.57
5 0.06
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 1 2 10 anion
3 3 4 12 anion
5 5 6 7 8 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0002538B00000001

> <PUBCHEM_MMFF94_ENERGY>
8.6374

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.713

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 15913325767113691001
12500047 106 17775280556348119398
12932764 1 16298656274388294816
13380535 76 18342459201546633447
14325111 11 18409166623664593632
14577589 140 18202285813953096207
15242433 33 18334861597799936756
15775835 57 18408888421262941616
18186145 218 17458341949175919954
187816 3 17131832032769715129
19050596 39 18408037429723732344
20279233 1 16989130846442671588
22485316 2 18201997733807268456
23380061 50 16702008790675068346
23402539 116 17846491505401480573
3248919 1 18187635959932515320
366044 4 18131071498695719421
58051976 100 18410014363866392748
69090 78 18130784538797800109

> <PUBCHEM_SHAPE_MULTIPOLES>
223.48
7.79
1.5
0.87
5.62
0.5
0.14
-1.17
-0.73
-1.08
-0.02
-0.27
0.24
-0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
420.413

> <PUBCHEM_SHAPE_VOLUME>
138.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0002023 (Ethyladipic acid)

Structure for BMDB0002023 (Ethyladipic acid)