Bovine Metabolome Database: Showing structure for BMDB0064146 (Valylserine)

6992639
  -OEChem-12282218483D

30 29  0     1  0  0  0  0  0999 V2000
   -0.6511    1.5316   -1.4135 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6995    1.3728    1.5167 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6789   -2.1194   -0.1064 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7012   -1.0697   -0.2248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0815    1.4690   -0.1821 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3779    0.1824    0.1704 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9887    0.6310    0.3895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4009   -0.8568    0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7010    0.8452   -0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5625   -1.4493   -0.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6705   -1.1135    1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7075    0.2297   -0.3920 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4514    1.4614    0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398   -1.1144   -0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343    1.0116    1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5988   -1.4211    0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3064    1.2072   -1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8138    2.4626   -0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9469    1.4024    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7933   -2.5188   -0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3781   -0.9737   -1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6461   -1.3557   -1.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5825   -0.6726    2.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8359   -2.1894    1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5603   -0.6975    0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5947    0.3505   -1.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566   -0.3068    1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4174    1.5647   -0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8723    2.3730   -0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742    2.1815    1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 13  1  0  0  0  0
  2 30  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
6992639

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
12 0.19
13 0.28
14 0.91
17 0.45
18 0.45
19 0.45
2 -0.68
27 0.37
3 -0.9
30 0.4
4 -0.9
5 -0.85
6 -0.73
7 0.56
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 donor
3 3 4 14 anion
3 8 10 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
006AB2FF00000001

> <PUBCHEM_MMFF94_ENERGY>
20.4408

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.803

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18188218692510739187
12251169 10 18059862739902255375
12500047 106 18264203613054826613
12932764 1 18131077068661725365
13296908 3 18260550039057946571
14252887 29 17969797451993785521
14577589 140 18340209587971385799
15219456 202 18411696591003215064
15501101 241 18339366356704623224
15775835 57 17916314994320932739
16945 1 18195245748411675397
18380122 1 18262789774266676140
20201158 50 18338798888414081462
20645477 70 18272928306582774383
20711985 344 17168699717899344189
21061003 4 18059013861381122862
21501502 16 18410855460302371644
23532345 11 18333448755359952721
2748010 2 18408600349016023957
3248919 1 18040994081013894477
581208 293 18268145533885867570
81228 2 17968366858633763077

> <PUBCHEM_SHAPE_MULTIPOLES>
254.67
6.21
1.97
1.09
0.24
0.23
0.1
1.45
1.37
-0.37
-0.18
0.33
-0.16
0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
487.956

> <PUBCHEM_SHAPE_VOLUME>
155.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0064146 (Valylserine)

Structure for BMDB0064146 (Valylserine)