Bovine Metabolome Database: Showing structure for BMDB0012197 (Canavaninosuccinate)

25201068
  -OEChem-09042100253D

36 35  0     1  0  0  0  0  0999 V2000
    1.2859   -2.0189    0.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6197    1.3710   -0.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7586    2.0807    0.1029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2782   -0.2913   -1.4792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7250    3.6435    0.3932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5233   -1.6684   -1.8941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7790    1.8811    1.8277 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5367    0.0911   -1.6791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0209   -0.5979    0.0492 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2240   -2.2667    1.1400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0018   -2.1576    1.5808 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599   -1.1623    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3378   -0.1212   -0.8685 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3274   -1.4770    1.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3253    0.0194   -0.1515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1302    1.4825   -0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9667    1.2179   -0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9571   -1.6062    0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0170   -0.7467   -1.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8588    2.3270    0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3617   -0.8263    0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9003   -2.0950   -0.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315   -0.4400   -1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6129   -2.2139    1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787   -0.5778    1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9644   -0.0340    0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2913    1.5983   -1.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0314    1.8859   -1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3204    0.7186   -2.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8237   -0.7915   -2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2768   -3.1046    1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9622   -1.8487    1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403   -2.9402    2.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3795    2.2371    0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7250   -0.7879   -2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5545    4.1843    1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 17  1  0  0  0  0
  2 34  1  0  0  0  0
  3 17  2  0  0  0  0
  4 19  1  0  0  0  0
  4 35  1  0  0  0  0
  5 20  1  0  0  0  0
  5 36  1  0  0  0  0
  6 19  2  0  0  0  0
  7 20  2  0  0  0  0
  8 13  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 15  1  0  0  0  0
  9 18  2  0  0  0  0
 10 18  1  0  0  0  0
 10 31  1  0  0  0  0
 11 18  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 26  1  0  0  0  0
 16 20  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25201068

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
83
82
20
142
132
87
91
29
55
109
30
48
58
104
81
32
65
146
66
110
115
88
139
126
7
79
120
136
97
145
62
13
56
60
143
14
68
21
105
114
99
77
23
102
94
63
3
34
127
15
140
37
12
86
80
16
41
133
123
113
103
100
25
152
28
112
90
36
10
33
148
92
128
96
129
17
111
42
39
4
61
67
9
138
125
107
54
84
134
135
101
153
18
118
64
59
38
70
151
116
50
124
147
45
122
72
57
8
51
78
24
150
108
121
11
106
85
119
95
6
5
93
53
47
76
69
2
144
137
149
89
22
26
75
74
141
52
19
130
27
98
49
46
31
131
73
117
35
44
43
71
40

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.26
10 -0.47
11 -0.85
13 0.33
14 0.28
15 0.31
16 0.06
17 0.66
18 0.55
19 0.66
2 -0.65
20 0.66
29 0.36
3 -0.57
30 0.36
31 0.4
32 0.4
33 0.4
34 0.5
35 0.5
36 0.5
4 -0.65
5 -0.65
6 -0.57
7 -0.57
8 -0.99
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 donor
1 11 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 cation
1 8 donor
3 2 3 17 anion
3 4 6 19 anion
3 5 7 20 anion
4 9 10 11 18 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
3

> <PUBCHEM_CONFORMER_ID>
018089AC00000001

> <PUBCHEM_MMFF94_ENERGY>
34.0592

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.282

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17968663842742043684
12596599 1 17987801791785117172
14123250 116 18339365162598258961
14863182 85 14177403898804689511
18219364 16 17458632146598569986
192875 21 18262499425955902610
20510252 161 17971765612109467306
21864079 5 18190470372017770000
22749437 52 18187359956812815524
23557571 272 17417793042095272274
474 4 17970908860549297099
5262128 65 18131079267922435988
526903 126 18410571820493592232
7832392 63 17907573632077494682

> <PUBCHEM_SHAPE_MULTIPOLES>
350.58
7.38
3.19
1.55
4.78
1.65
-0.19
0.94
-3.32
-1.18
1.3
-0.79
-0.44
-1.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
689.387

> <PUBCHEM_SHAPE_VOLUME>
207.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0012197 (Canavaninosuccinate)

Structure for BMDB0012197 (Canavaninosuccinate)