Molecule FYI-1002950

A

Molecule Summary:

ID: FYI-1002950
Names:
InChIKey: WZPKXSSMRAQGAC-DWOUCZDBSA-N
SMILES: CO[C@@H]1[C@@H](C)O[C@@H](C)[C@@H](OS(=O)(=O)O)[C@H]1O

Received at FYIcenter.com on: 2023-04-30

Molecule ID: FYI-1002950 Edit

Molecule Structure InChIKey: WZPKXSSMRAQGAC-DWOUCZDBSA-N

Molecule Structure SMILES String: CO[C@@H]1[C@@H](C)O[C@@H](C)[C@@H](OS(=O)(=O)O)[C@H]1O

Download SDF Download SVG Structure in 2D SDF:

FYI-1002950
FYIcenter.com

 16 16  0  0  1  0  0  0  0  0999 V2000
    6.0621    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  1  0  0  0
  6  4  1  0  0  0  0
  6  7  1  6  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  1  0  0  0
 11 14  2  0  0  0  0
 12  9  1  0  0  0  0
 12  2  1  0  0  0  0
 12 13  1  1  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002950-3D
FYIcenter.com

 32 32  0     1  0  0  0  0  0999 V2000
    2.8224    0.4019    0.2494 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8476   -1.6328    0.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6843   -0.7057   -0.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732    1.9555    0.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4033   -0.1063   -1.9901 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261   -0.3770   -0.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106    1.4765   -0.7193 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583    0.6915    1.6698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3449    0.4792   -0.6887 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3386   -0.4886    0.2797 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7792    0.7675   -0.2272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4500   -1.8071    0.4341 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3586   -0.3840    0.6166 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0414   -2.9537   -0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8795   -0.4350    0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7454    3.1181   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2482    1.3887   -0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3462   -0.0126    1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4258    0.9135   -1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646   -2.1398    1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1019   -0.2602    1.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339   -2.7011   -1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5809   -3.8425   -0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781   -3.2198   -0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2019   -0.6296   -0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3323    0.5008    0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2717   -1.2558    1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798    0.5571   -2.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7547    3.9904    0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6375    3.1656   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8462    3.1756   -0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0429    0.1472    0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 28  1  0  0  0  0
  6 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-31, 1517👍, 0💬