Milk Composition Database: Showing structure for BMDB0062536 (N-methyl-L-glutamic Acid)

439377
  -OEChem-10201900313D

22 21  0     1  0  0  0  0  0999 V2000
    1.9471    1.7935   -0.7086 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888    1.1383    1.4462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7819    0.7651   -0.5234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1349   -1.0563    0.6708 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9828   -1.4707    0.0205 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0653   -0.3950   -0.3487 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3807   -0.6902    0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4444    0.3036   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5895    0.8982    0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3221   -1.2013   -0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8536   -0.0853   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0588   -0.2964   -1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4272   -0.7527    1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6591   -1.6876   -0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2465    1.2906    0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3975    0.3836   -1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6472   -2.3486   -0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3286   -1.0192   -1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9513   -2.0786   -0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -0.3637    0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2850    2.6285   -0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6931    0.5044   -0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  2  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439377

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
36
32
33
26
5
24
14
29
39
7
6
15
9
40
34
28
37
20
19
12
31
13
30
18
23
16
11
22
38
27
41
17
42
10
25
3
1
21
35
8
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.65
10 0.27
11 0.66
17 0.36
2 -0.57
21 0.5
22 0.5
3 -0.65
4 -0.57
5 -0.9
6 0.33
8 0.06
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 1 2 9 anion
3 3 4 11 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0006B45100000002

> <PUBCHEM_MMFF94_ENERGY>
11.737

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.714

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17489586714972788182
10857977 72 18041277781189670907
12932741 1 18260263049448846447
12932764 1 17917433189351598655
13922767 16 18272362036408480283
14325111 11 18408604794586795391
170605 34 17605277478676366556
19973954 147 18407761430482222869
20201158 50 18339644434409935399
20339313 130 18412272717990075580
20653091 64 18411426081278237466
20711985 327 15841548552793355626
230 275 17774435104741728680
3248919 1 18261099825121228525
5084963 1 18409731746475756409

> <PUBCHEM_SHAPE_MULTIPOLES>
197.92
5.78
1.51
0.88
3.8
0.24
-0.17
-0.82
0.47
-1.12
-0.01
-0.19
0.22
0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
374.442

> <PUBCHEM_SHAPE_VOLUME>
121.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0062536 (N-methyl-L-glutamic Acid)

Structure for BMDB0062536 (N-methyl-L-glutamic Acid)