Bovine Metabolome Database: Showing structure for BMDB0064019 (Phenylalanylaspartic acid)

6992643
  -OEChem-12282205203D

36 36  0     1  0  0  0  0  0999 V2000
   -0.5658   -1.1983   -1.6686 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1195    2.2568    0.6385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410    3.3824   -0.5585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7427   -0.4433    1.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7893   -1.0198   -0.7137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9469   -0.0776    0.3257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2818   -3.3972    0.2311 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3859   -2.1022    0.3681 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8253   -2.1981   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7272    0.9950   -0.2434 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4235   -1.1013   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5816   -0.8959   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1230    1.0534    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5398    0.0125   -1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020   -0.6348    1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0245    2.3330   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939   -0.2400    0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2379    1.2150   -0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9998    0.5677    1.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9677    1.4926    0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3963   -1.8204    1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8337   -2.5163   -1.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722   -2.9808    0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173    0.8277   -1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7454   -0.0435    1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0263    1.2678    1.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7196    1.8575   -0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2056   -3.3516    0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2366   -4.1053    0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9844   -0.1941   -1.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3306   -1.3479    1.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141    1.9345   -1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5675    0.7845    2.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5110    2.4290    0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5586    3.1297    0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2466   -1.2793    1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 16  1  0  0  0  0
  2 35  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  1  0  0  0  0
  4 36  1  0  0  0  0
  5 17  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  0  0  0  0
 14 30  1  0  0  0  0
 15 19  2  0  0  0  0
 15 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6992643

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.36
11 0.57
12 -0.14
13 0.06
14 -0.15
15 -0.15
16 0.66
17 0.66
18 -0.15
19 -0.15
2 -0.65
20 -0.15
25 0.37
28 0.36
29 0.36
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.5
36 0.5
4 -0.65
5 -0.57
6 -0.73
7 -0.99
8 0.33
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
3 2 3 16 anion
3 4 5 17 anion
6 12 14 15 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
006AB30300000001

> <PUBCHEM_MMFF94_ENERGY>
35.8968

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.94

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18333443240564013127
10498660 4 18411418393007624972
11132069 177 18272369763328893903
13140716 1 18051972812155210560
13583140 156 16660626484246211495
14026960 21 18410010992332837410
14178342 30 18120368749052340520
14223421 5 18194121811225616431
14787075 74 18188212125527063619
17492 54 18264203784863814839
18785283 64 17827940717058384441
20715895 44 17826214217314623565
21524375 3 18343581824472803702
23402539 116 18270949258809743574
23559900 14 18048030766595797483
350125 39 18266746783666059222
3797600 57 17027447817358566560
44154327 71 18336833095078853548
484985 159 14859152321463429274
49207404 50 18336276668843151563
5283173 99 17824812357511846261
537710 114 18410015463388777569
6333272 397 18335423473742749170
6438718 38 17844804983012318054
7097593 13 17540813889339678411

> <PUBCHEM_SHAPE_MULTIPOLES>
372.28
7.61
3.11
1.12
2.41
0.11
0.06
1.3
-1.9
0.4
0.15
-0.35
-0.06
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
764.389

> <PUBCHEM_SHAPE_VOLUME>
212.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0064019 (Phenylalanylaspartic acid)

Structure for BMDB0064019 (Phenylalanylaspartic acid)