Bovine Metabolome Database: Showing structure for BMDB0004982 (cis-4-Octenedioic acid)

11805205
  -OEChem-09032120563D

24 23  0     0  0  0  0  0  0999 V2000
   -3.7200   -1.5275   -0.3833 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4789   -1.6891   -0.5666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4223    0.0824    1.1906 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3495   -1.5042    0.1975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2032    1.2078   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8600    1.3038    0.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9617    0.0537   -0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9629    0.2500    0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0096    1.6385   -0.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2756    1.6799   -0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0905   -0.4452    0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4805   -1.0500    0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9203    0.9286    0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8745    2.0702    0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0957    0.9389    1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865    2.2065    1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3848    0.3728   -1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2803   -0.7865   -0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3804    0.0246    1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7715    0.6488    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2313    1.9708   -1.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    2.0451   -1.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4574   -1.8318    0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755   -2.5384   -0.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 23  1  0  0  0  0
  2 12  1  0  0  0  0
  2 24  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11805205

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
55
176
42
100
15
36
84
213
59
190
131
200
63
144
5
19
66
69
185
107
189
74
187
135
82
133
6
212
71
225
50
85
175
182
101
226
3
220
68
227
30
223
99
61
231
178
112
124
221
48
105
234
8
209
33
229
43
137
206
38
80
153
70
208
25
230
98
51
116
158
56
37
114
58
4
115
90
222
106
129
89
108
203
34
47
177
88
192
147
22
17
211
159
143
205
150
57
23
81
92
35
12
191
104
228
184
13
166
45
233
109
214
91
120
215
111
65
11
40
235
119
32
60
163
103
172
110
207
117
9
87
127
46
93
52
181
102
169
86
122
73
174
140
79
44
202
2
7
219
210
97
10
94
149
188
39
20
218
96
165
126
162
49
138
195
151
148
136
179
18
164
197
26
54
78
113
199
139
157
156
95
193
125
183
232
29
27
170
130
196
53
134
14
72
216
173
201
128
62
186
77
155
16
141
198
171
146
145
67
224
76
121
123
161
21
142
75
64
118
204
31
160
28
194
154
217
83
41
167
180
152
168
132
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 -0.29
11 0.66
12 0.66
2 -0.65
21 0.15
22 0.15
23 0.5
24 0.5
3 -0.57
4 -0.57
5 0.14
6 0.14
7 0.06
8 0.06
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 1 3 11 anion
3 2 4 12 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
00B4221500000001

> <PUBCHEM_MMFF94_ENERGY>
7.0781

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.565

> <PUBCHEM_SHAPE_FINGERPRINT>
12006461 19 18341896272762008910
14251717 144 18336821013246133655
14252887 29 18261674864964782065
14350558 41 18334857263803681149
15276787 5 15482385335959986222
19766037 51 18041576770536709911
20201158 50 18113894991890837763
20645477 70 18042677480966640477
20711985 344 17314214575924944061
20724930 14 18411132550212405614
20871998 22 18335416850903198204
23380061 451 17989207074729551040
305870 269 11455883642457172108
4416823 128 18339080389323905430
449060 23 18260264135727523161
581208 293 18337666541713802760
94968 8 18334015003610782870

> <PUBCHEM_SHAPE_MULTIPOLES>
223.48
6.39
1.98
0.96
3.16
0.07
0.1
3.42
0.8
-0.94
-0.37
0.11
-0.17
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
423.204

> <PUBCHEM_SHAPE_VOLUME>
136.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0004982 (cis-4-Octenedioic acid)

Structure for BMDB0004982 (cis-4-Octenedioic acid)