Bovine Metabolome Database: Showing structure for BMDB0109684 (Pyroglutamine)

11984188
  -OEChem-12282204413D

17 17  0     1  0  0  0  0  0999 V2000
   -1.5774   -1.7838   -0.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179   -0.4194    0.1152 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036   -1.0591    0.0765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5174    0.7986    0.1974 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2005    1.5631    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1797    0.5784   -0.3461 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1938    1.2992   -0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7690   -0.8565   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6286   -0.1204    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2073    0.7098   -1.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1922    1.4574    1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936    2.5951    0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9080    1.9792    0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2322    1.4663   -1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -2.0184    0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5162    0.6475    1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1681    0.1210   -0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  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 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11984188

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.57
15 0.37
16 0.36
17 0.36
2 -0.57
3 -0.49
4 -0.99
6 0.33
7 0.06
8 0.57
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 cation
1 4 donor
6 3 5 6 7 8 9 rings

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00B6DD3C00000001

> <PUBCHEM_MMFF94_ENERGY>
9.9973

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
15310529 11 16660645103145581068
16714656 1 18338235955661413964
16945 1 18409729517340386956
18185500 45 18407757027939953016
21040471 1 18339080376154212301
23235685 24 18340763728498606804
23552423 10 18115869770703772172
2748010 2 18267020733501299812
29004967 10 17749962050376632104
5084963 1 17749942396553382238

> <PUBCHEM_SHAPE_MULTIPOLES>
163.52
2.92
1.69
0.61
0.56
0.06
0.02
0.21
-0.12
-0.43
-0.04
-0.01
-0.06
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
328.976

> <PUBCHEM_SHAPE_VOLUME>
94.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0109684 (Pyroglutamine)

Structure for BMDB0109684 (Pyroglutamine)