Livestock Metabolome Database: Showing structure for LMDB00478 (D-Aspartic acid)

83887
  -OEChem-09032121183D

16 15  0     1  0  0  0  0  0999 V2000
    1.5137   -1.5919   -0.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6025    0.1004    0.9014 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5048   -0.5767    1.4219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7345   -0.8795   -0.9598 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6733    1.7493   -0.3626 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114    0.6595   -0.5273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6584    1.0848    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853   -0.5349    0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931   -0.0111   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276    0.4133   -1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0381    1.9597   -0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5626    1.3537    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3321    2.5816   -0.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5520    1.5018   -0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8728   -2.3640   -0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2895   -0.5980    0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  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 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
83887

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
12
6
2
11
10
4
5
3
7
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.65
13 0.36
14 0.36
15 0.5
16 0.5
2 -0.65
3 -0.57
4 -0.57
5 -0.99
6 0.33
7 0.06
8 0.66
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <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 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
000147AF00000001

> <PUBCHEM_MMFF94_ENERGY>
7.3555

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.713

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 12954472541618673468
18185500 45 18270955851373299415
21040471 1 17977387466607265516
21922407 69 18130784620106792481
23552333 60 18410015454930660113
23552449 11 18114453509322016857
24536 1 18341323440183655167
29004967 10 17603304886006858753
5084963 1 17988085470048142179

> <PUBCHEM_SHAPE_MULTIPOLES>
156.76
2.9
1.45
1
1.35
0.23
-0.19
-0.34
-0.37
-0.79
0.27
-0.02
-0.23
-0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
299.177

> <PUBCHEM_SHAPE_VOLUME>
95.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for LMDB00478 (D-Aspartic acid)

Structure for LMDB00478 (D-Aspartic acid)