Bovine Metabolome Database: Showing structure for BMDB0064067 (Serinyl-Gamma-glutamate)

131750784
  -OEChem-09042101483D

31 30  0     1  0  0  0  0  0999 V2000
   -0.1995    1.9233   -0.6128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6959   -1.3260   -1.5152 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4938   -2.0649    0.5748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9564    1.4610   -0.4914 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5979   -1.1629   -1.1889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2651    0.0321    0.2369 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8238    1.2049    0.2244 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8257   -0.3694    1.9144 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4019    0.9486   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1438    0.1410    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969    0.3165    0.5234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5762   -0.6608    0.5041 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1550    0.8127   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5946    0.4024    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8851   -0.6392   -0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9955   -1.0192   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4609    1.0719   -1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2923    1.9576    0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0972   -0.0370    1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1828   -0.8344   -0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    0.1805    1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1131   -1.6507    0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0913   -0.8674    0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2372    0.3758   -0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6744   -1.1716    0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6724    0.8346    0.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6651    2.1151    0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9612   -0.4765    2.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4767   -1.0547    2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5462   -1.3052   -1.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795   -2.9237    0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 15  1  0  0  0  0
  2 30  1  0  0  0  0
  3 16  1  0  0  0  0
  3 31  1  0  0  0  0
  4 14  2  0  0  0  0
  5 16  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131750784

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
60
39
41
34
70
46
47
25
24
62
74
21
30
42
98
76
18
37
91
10
55
15
11
66
68
28
99
96
88
26
100
35
14
75
94
83
93
71
54
64
57
59
8
13
77
90
3
53
89
33
22
20
48
36
40
45
2
79
81
85
4
69
72
38
82
50
80
87
56
86
97
52
7
95
44
9
51
78
43
31
65
27
19
92
67
29
17
63
5
32
61
84
16
58
49
12
73
23
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 0.06
11 0.33
12 0.33
13 0.57
14 0.57
15 0.28
16 0.66
2 -0.68
23 0.37
26 0.36
27 0.36
28 0.36
29 0.36
3 -0.65
30 0.4
31 0.5
4 -0.57
5 -0.57
6 -0.49
7 -0.99
8 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
07DA5B8000000001

> <PUBCHEM_MMFF94_ENERGY>
17.428

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.961

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 17560806553816323491
11543360 7 14345802672630758792
12032990 46 18261117369603924208
12596602 18 16988841709038784658
13167823 11 18059853982485070527
13544653 18 18409169926151799793
14123238 8 18131633417223986968
14252887 29 18411139139087974216
15880784 105 17917713512934540010
17834072 33 17988640843478858272
17834074 16 18333734632403744306
17844677 252 18342463620894290920
17870717 6 17530967973508894979
17959699 21 11458413627149547647
1986462 14 18187365385250700533
200 152 18342171198572885177
20281475 54 17989207031932546856
20432913 95 18343022198401621858
20645477 70 18114741654514774381
20871999 31 17458629981903229020
212847 35 10592045778280364146
22485316 2 18411979161022415329
22646028 1 18272930531270240655
23402539 116 18410849976019609293
23557571 272 17313371327546793660
23559900 14 17968940923703959680
23596394 208 17531514404448474658
2871803 45 18186800253828419746
4047638 21 9439404636127194900
42 15 17418098702090608170
4259306 186 18187643574567003558
5104073 3 18336543816099204592
548570 60 9511455606840398658
573450 72 17346602967443286635

> <PUBCHEM_SHAPE_MULTIPOLES>
284.98
11.83
1.6
1.07
0.23
0.09
0.12
4.22
-0.93
-0.93
-0.26
0.97
0.29
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
551.297

> <PUBCHEM_SHAPE_VOLUME>
171

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0064067 (Serinyl-Gamma-glutamate)

Structure for BMDB0064067 (Serinyl-Gamma-glutamate)