Bovine Metabolome Database: Showing structure for BMDB0064088 (Threonylvaline)

7020901
  -OEChem-12282219053D

33 32  0     1  0  0  0  0  0999 V2000
   -2.6532    1.5573    0.2653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7466   -0.8499    1.8445 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0884    2.2938    0.3229 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2731    1.6433    0.3130 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650   -0.2345   -0.1528 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1793   -1.2943    0.7106 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5958   -0.0388    0.3736 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5864   -1.0404   -0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0947   -0.7587   -0.1618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5145    0.5863   -0.7718 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8052   -0.6279    0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129   -2.4941   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8671   -0.6981   -1.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8188    0.5110   -1.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0235    1.4451    0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5679   -0.2663    1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5400   -0.9657    0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9455   -1.5109   -0.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7411    0.9565   -1.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1205   -0.0691   -1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8839   -2.1602    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0266   -1.5220    0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4441   -0.6214    1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8932   -3.1785   -0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166   -2.6804   -0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888   -2.7507    0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995   -1.3979   -2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794    0.3066   -1.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9614   -0.7692   -2.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6779    0.3277   -0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0135    1.4714   -2.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7776   -0.2664   -2.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7706    1.7266    0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 33  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  1  0  0  0  0
  4 15  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
7020901

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 0.28
11 0.57
15 0.91
2 -0.57
20 0.37
21 0.45
22 0.45
23 0.45
3 -0.9
33 0.4
4 -0.9
5 -0.73
6 -0.85
7 0.19
9 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
3 3 4 15 anion
3 8 12 13 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
006B216500000001

> <PUBCHEM_MMFF94_ENERGY>
23.4893

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.804

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18335134319322230765
12654215 9 18409160009399159620
12932764 1 18336274504248335675
14250199 8 18412537717572699549
14350558 41 16415190152903804814
15219456 202 18409165545142414723
15775835 57 17386268948721354521
16945 1 18337952260128537131
17834072 14 18339914897559867850
18186145 218 18335139769735787217
19049666 15 18333454222473324083
19973954 147 18410856577057289057
20201158 50 18410287004221930300
20645477 70 18130784555687798719
20653085 51 18341055120955581401
20671657 53 18130510708652165694
20711985 344 17410235914437046526
21947302 44 18411127048227398088
22096605 113 18200015365470695269
22802520 49 18335986380693522569
23526113 38 17969240970235218778
23557571 272 18190179181930693171
23598291 2 17632302241810088837
2748010 2 18336550511583543752
549884 4 18261388897488962373
58051976 378 18127684044355649135
6049 1 18262249901188139771
74978 22 18341050726929912631
81228 2 17623018893622992466
88987 49 17095241466274889619
93112 12 18413385423731121727

> <PUBCHEM_SHAPE_MULTIPOLES>
275.25
6.09
2.11
1.31
2.91
0.3
0.22
0.25
2.11
-1.46
-0.3
0.33
-0.24
0.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
529.083

> <PUBCHEM_SHAPE_VOLUME>
167.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0064088 (Threonylvaline)

Structure for BMDB0064088 (Threonylvaline)