Bovine Metabolome Database: Showing structure for BMDB0063931 (Histidylserine)

6992829
  -OEChem-12282218263D

31 31  0     1  0  0  0  0  0999 V2000
    0.3878   -2.2103    1.4015 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4875   -0.6011   -1.3790 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    2.0934    0.0993 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2216    2.0454    0.3321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3212   -3.4575   -0.4082 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8142   -0.5484   -0.1657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4813    1.0071    0.9801 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1540    2.3175   -0.7828 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114   -1.9794   -0.4756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3844   -1.2964    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1041   -1.6144    0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3241    0.2082   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9990    0.0005    0.4531 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2339   -0.7799    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1255    0.9992   -1.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0717    1.5285    0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3705    2.2874    0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9302   -1.7566   -1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5588   -1.5678    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549   -1.6502   -0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995   -3.7744    0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4968   -3.9674   -0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1221   -3.7502   -0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8952   -0.1511    1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199   -0.1490   -1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1199   -0.4427    0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068   -1.8521    0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6469    0.7311    1.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9615    0.7175   -2.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4553    3.1454    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2821   -1.1192   -1.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 14  1  0  0  0  0
  2 31  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  2  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 25  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  7 28  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  2  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 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
6992829

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 0.18
11 0.57
12 -0.33
13 0.19
14 0.28
15 0.08
16 0.91
17 0.04
2 -0.68
21 0.45
22 0.45
23 0.45
25 0.37
28 0.27
29 0.15
3 -0.9
30 0.15
31 0.4
4 -0.9
5 -0.85
6 -0.73
7 0.03
8 -0.57
9 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 donor
1 7 donor
3 3 4 16 anion
3 7 8 17 cation
5 7 8 12 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
4

> <PUBCHEM_CONFORMER_ID>
006AB3BD00000001

> <PUBCHEM_MMFF94_ENERGY>
21.3581

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.954

> <PUBCHEM_SHAPE_FINGERPRINT>
1420 336 18410572928710828744
14251711 518 18335691711529812571
14386348 128 18334584498941480100
15442244 35 18410567388714862850
15490181 7 18335130981932149282
15775835 57 18261960626439939205
16945 1 18411695504223768078
18186145 218 18271810069034659432
18219364 16 18265338296301723249
20510252 161 18266455584640680587
21501502 16 18338232803566771372
21524375 3 18262237699228535563
22094290 62 18337667508281768202
22802520 49 18270690894877849214
2334 1 18410007779797825600
23402539 116 17763731492363589830
23419403 2 16532924608186919426
23557571 272 18052541263893088278
23559900 14 18270966731586153190
238 59 17467594180209387661
2748010 2 18410007749611683200
353137 74 18265035002890902019
74978 22 18411976958062921078
81228 2 18047194330067219107

> <PUBCHEM_SHAPE_MULTIPOLES>
306.45
5.14
3.35
1
3.03
0.99
0.06
-1.98
0.61
-1.26
-0.11
-0.02
0.07
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
624.931

> <PUBCHEM_SHAPE_VOLUME>
178.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0063931 (Histidylserine)

Structure for BMDB0063931 (Histidylserine)