Milk Composition Database: Showing structure for BMDB0002393 (N-Methyl-D-aspartic acid)

22880
  -OEChem-09032120283D

19 18  0     1  0  0  0  0  0999 V2000
   -0.9381    1.8365   -0.6965 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441   -0.3698    0.7669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9088    1.1379    1.4614 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0834    0.4808   -1.1601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6583   -1.3448    0.0838 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5405   -0.4911   -0.3185 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7798   -1.0855    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8193    0.8841    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -0.8156   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745   -0.2327   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4984   -0.4163   -1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9448   -2.0842   -0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426   -1.1773    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5149   -2.2822   -0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7089   -1.5466   -0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8908   -0.6482   -1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2216    0.1064    0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1074    2.7237   -0.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7350    0.1720    0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  2  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22880

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
14
3
9
10
13
7
6
20
15
18
2
17
12
4
8
11
19
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.65
10 0.66
14 0.36
18 0.5
19 0.5
2 -0.65
3 -0.57
4 -0.57
5 -0.9
6 0.33
7 0.06
8 0.66
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0000596000000001

> <PUBCHEM_MMFF94_ENERGY>
12.0229

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.713

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17988635345804817971
12897270 3 18335986445017948374
14128692 85 18125165085070916047
18185500 45 18263088854166386830
20653085 51 16153702094494785911
21040471 1 18052546465008559336
23552423 10 18262806150829432206
24536 1 17631450051605322878
5084963 1 18338521841770101606

> <PUBCHEM_SHAPE_MULTIPOLES>
177.34
3.65
1.48
0.99
0.76
0.42
0.1
-1
-0.2
-0.7
0
0.15
0.31
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
338.188

> <PUBCHEM_SHAPE_VOLUME>
108.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0002393 (N-Methyl-D-aspartic acid)

Structure for BMDB0002393 (N-Methyl-D-aspartic acid)