Bovine Metabolome Database: Showing structure for BMDB0003470 (N-Formyl-L-glutamic acid)

439376
  -OEChem-09032120413D

21 20  0     1  0  0  0  0  0999 V2000
   -1.0545    2.3987    1.1107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7595    2.0059   -1.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709    0.0501   -1.0634 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1807   -0.7387    1.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3804   -2.5014    0.5154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6088   -0.6587   -0.7009 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3772   -0.1974    0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0872    0.1284    0.3876 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3834    0.0842   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3314    1.5864    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116   -0.2653   -0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2021   -1.8920   -0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6842    0.3687    1.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4526   -1.2572    0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6960   -0.1011    1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3581    1.1493   -0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1160   -0.4973   -1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5181   -0.2984   -1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5192   -2.3050   -1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2283    3.3411    0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6002   -0.1582   -0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 20  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  1  0  0  0  0
  3 21  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439376

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
81
99
93
33
22
84
50
87
47
11
94
91
95
30
54
82
36
44
24
101
78
80
56
63
19
61
98
74
23
49
69
31
83
27
58
62
77
43
57
5
105
88
104
12
89
59
53
92
64
71
29
70
85
42
38
14
10
34
32
39
18
72
48
46
35
13
86
3
76
4
9
73
2
79
68
37
75
45
20
15
40
100
6
90
41
97
26
17
7
51
55
16
65
52
66
25
28
67
60
102
96
21
103
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.65
10 0.66
11 0.66
12 0.57
18 0.37
19 0.06
2 -0.57
20 0.5
21 0.5
3 -0.65
4 -0.57
5 -0.57
6 -0.73
8 0.36
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0006B45000000001

> <PUBCHEM_MMFF94_ENERGY>
13.1557

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.716

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17473260972944280253
12716758 59 18128815235925691082
12932764 1 18408610236468634600
18534176 82 18201155460107249292
19021347 4 17981331092661642561
20645477 70 17330820835400797535
20711985 344 18340473522227825947
20871998 184 18202288012992383975
21061003 4 16988566844116826170
21524375 3 17553763954350134745
228727 97 18113620131148068482
23557571 272 18272644671522551536
23598294 1 18411704283210573186
305870 269 17404021427029293048
81228 2 18413108351169515097

> <PUBCHEM_SHAPE_MULTIPOLES>
212.63
4.79
2.35
1.03
4.99
0.34
0
-1.87
-0.64
-2.87
0.25
0.17
0.16
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
408.668

> <PUBCHEM_SHAPE_VOLUME>
127.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0003470 (N-Formyl-L-glutamic acid)

Structure for BMDB0003470 (N-Formyl-L-glutamic acid)