ContaminantDB: Showing structure for CHEM023311: Asparagusic acid syn-S-oxide

131750887
  -OEChem-03252303213D

15 15  0     1  0  0  0  0  0999 V2000
    1.8851    0.6440   -0.2203 S   0  0  2  0  0  0  0  0  0  0  0  0
    1.6062   -1.1926    0.6515 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1479    1.0976   -0.2602 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5057    1.5237    0.9338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581   -0.4353    1.3204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5255   -0.4941   -0.8691 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4592    0.5627   -1.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229   -1.7366   -0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4474    0.0307    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1812   -0.7911   -1.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8629    0.2752   -2.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0303    1.5646   -1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.4324    0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.2737   -1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7562    1.4551    0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  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
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131750887

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
8
4
7
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 0.35
15 0.5
2 -0.28
3 -0.65
4 -0.5
5 -0.57
6 0.06
7 0.19
8 0.23
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
07DA5BE700000001

> <PUBCHEM_MMFF94_ENERGY>
8.4493

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.353

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 15330892652231432023
16945 1 17826235086101232646
20653085 51 15911668910723180448
21040471 1 18337955696218399118
21922407 69 18124572418080401074
24536 1 17603584170396975455
29004967 10 17385447600676565878
5084963 1 18198078055867782156
54338 74 17329133084423361140

> <PUBCHEM_SHAPE_MULTIPOLES>
175.31
2.53
1.59
1.22
0.42
0.23
0
-0.55
0.62
-0.49
0.06
0.01
-0.07
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
324.023

> <PUBCHEM_SHAPE_VOLUME>
112.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM023311: Asparagusic acid syn-S-oxide

Structure for CHEM023311: Asparagusic acid syn-S-oxide