Bovine Metabolome Database: Showing structure for BMDB0109712 ((R)-3-Amino-gamma-butyrolactone )

14102056
  -OEChem-12282222393D

14 14  0     1  0  0  0  0  0999 V2000
    0.7759   -1.1472   -0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3285    0.5425    0.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4452    0.4808   -0.1455 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1370    0.1274    0.3717 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0380    1.0530   -0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6516   -1.2209   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1675    0.1643   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1592    0.1348    1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0645    1.9256    0.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1642    1.3640   -1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0254   -2.0395    0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9045   -1.4281   -1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7161    1.4001    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1422   -0.1771    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14102056

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
13 0.36
14 0.36
2 -0.57
3 -0.99
4 0.27
5 0.06
6 0.28
7 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 cation
1 3 donor
5 1 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
00D72E2800000001

> <PUBCHEM_MMFF94_ENERGY>
0.1048

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18409453608767866508
20096714 4 18410858775853476848
21040471 1 18410857667741364937
23552423 10 18261116317853940326
29004967 10 18113910342098743801
5460574 1 9367349232116419009

> <PUBCHEM_SHAPE_MULTIPOLES>
127.34
2.5
1.22
0.6
0.03
0.25
0.01
-0.58
-0.05
0.05
-0.05
0.05
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
253.68

> <PUBCHEM_SHAPE_VOLUME>
77.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0109712 ((R)-3-Amino-gamma-butyrolactone )

Structure for BMDB0109712 ((R)-3-Amino-gamma-butyrolactone )