Livestock Metabolome Database: Showing structure for LMDB00141 (Erythrono-1,4-lactone)

5325915
  -OEChem-09232116203D

14 14  0     1  0  0  0  0  0999 V2000
   -0.4042   -1.5005   -0.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6618    0.4251   -0.9948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2060    2.0102    0.1637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513   -0.0416   -0.4148 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608    0.0823    0.3293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0848    0.6978    0.6410 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9444   -1.3949    0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0207   -0.2784   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0578    0.3840    1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2826    0.6772    1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -1.9973   -0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616   -1.7829    1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7485    1.3932   -1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0911    2.3310    0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5325915

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
13 0.4
14 0.4
2 -0.68
3 -0.68
4 -0.57
5 0.28
6 0.34
7 0.28
8 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0051445B00000001

> <PUBCHEM_MMFF94_ENERGY>
7.9011

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.461

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 10282491872392328650
18185500 45 18411692167086666787
20096714 4 18193550288543904419
21040471 1 18337664316931182595
29004967 10 18407759235616518491
5943 1 12438724617987690338

> <PUBCHEM_SHAPE_MULTIPOLES>
141.16
1.88
1.6
0.78
0.41
0.25
0.05
-0.16
0.34
0
-0.09
-0.18
0.09
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
286.913

> <PUBCHEM_SHAPE_VOLUME>
83.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for LMDB00141 (Erythrono-1,4-lactone)

Structure for LMDB00141 (Erythrono-1,4-lactone)