Molecule FYI-1003549

A

Molecule Summary:

ID: FYI-1003549
Names:
InChIKey: PLKWDGDBKUZTFA-GVFUAVMUSA-N
SMILES: C[C@@H]3O[C@@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H]2O)[C@@H]3O

Received at FYIcenter.com on: 2023-06-30

Molecule ID: FYI-1003549 Edit

Molecule Structure InChIKey: PLKWDGDBKUZTFA-GVFUAVMUSA-N

Molecule Structure SMILES String: C[C@@H]3O[C@@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H]2O)[C@@H]3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003549
FYIcenter.com

 31 33  0  0  1  0  0  0  0  0999 V2000
   10.9120    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  3  2  1  6  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  1  0  0  0
  8  7  1  6  0  0  0
  9  8  1  0  0  0  0
  9 10  1  1  0  0  0
 11  9  1  0  0  0  0
 11 12  1  1  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  6  0  0  0
 16 14  1  0  0  0  0
 16  8  1  0  0  0  0
 16 17  1  6  0  0  0
 18  6  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  6  0  0  0
 21 19  1  0  0  0  0
 21  3  1  0  0  0  0
 21 22  1  6  0  0  0
 23  1  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  6  0  0  0
 26 24  1  0  0  0  0
 26 27  1  6  0  0  0
 28 26  1  0  0  0  0
 28 29  1  6  0  0  0
 30 28  1  0  0  0  0
 30  1  1  0  0  0  0
 30 31  1  1  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003549-3D
FYIcenter.com

 63 65  0     1  0  0  0  0  0999 V2000
   -2.3826    0.4546   -0.4518 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8944    0.1799    0.0890 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3265    2.2671   -0.8738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0425   -1.1868    1.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6589   -1.5113    0.5240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1292   -1.0801   -1.3294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4971    3.0032   -1.0451 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9414   -2.3672   -0.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6882    1.9181    0.0348 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7954    1.3559    1.8796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6700   -0.0645   -0.5524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8156   -2.1104    1.0959 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1472    0.8054    0.5157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0384    0.8054   -0.1344 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1147    0.3426   -1.2608 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9244    2.3193    0.0723 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3140    0.8456   -1.0318 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3024    0.0279   -0.0705 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5454    2.7289    0.2391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1405    0.1842    0.7266 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6113   -1.2900   -0.7886 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6052    0.5787    0.5123 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9745    0.0663    1.3016 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2771   -0.3595   -0.4899 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0666   -1.8230   -0.0876 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1242   -1.5483   -0.8081 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5773   -2.1037    0.1548 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4673   -0.2566    1.1834 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7219    4.2411    0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4740   -2.9095   -1.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3294   -3.5132    0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293    0.2796    0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4987    0.7167   -2.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5041    2.6295    0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8835    0.6149   -1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6976    0.8722   -0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9494    2.2883    1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7650    0.7904    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2182   -1.2586   -1.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1503    0.5397    1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4834   -0.6607    1.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8680   -0.1803   -1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4616   -2.4828   -0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6223   -0.7771   -1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0220   -1.9873   -0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8970   -0.3325    2.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4357    4.7309   -0.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7762    4.4881    0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322    4.6664    1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795   -1.3450   -2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9080    2.8821   -1.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1307   -3.7295   -0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5621   -3.0164   -1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0475   -3.0317   -2.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7348   -4.2681    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7701   -3.6559    1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2538   -3.6889    0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9516   -3.1333   -0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2373    2.4876    0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2384    1.3520    2.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0716   -0.6847   -1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3873   -1.6588    1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0708    0.7888    0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 20  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  4 27  1  0  0  0  0
  5 26  1  0  0  0  0
  5 28  1  0  0  0  0
  6 15  1  0  0  0  0
  6 50  1  0  0  0  0
  7 16  1  0  0  0  0
  7 51  1  0  0  0  0
  8 21  1  0  0  0  0
  8 58  1  0  0  0  0
  9 22  1  0  0  0  0
  9 59  1  0  0  0  0
 10 23  1  0  0  0  0
 10 60  1  0  0  0  0
 11 24  1  0  0  0  0
 11 61  1  0  0  0  0
 12 25  1  0  0  0  0
 12 62  1  0  0  0  0
 13 28  1  0  0  0  0
 13 63  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 21  1  0  0  0  0
 18 23  1  0  0  0  0
 18 36  1  0  0  0  0
 19 29  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 26  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 28  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 25 27  1  0  0  0  0
 25 43  1  0  0  0  0
 26 30  1  0  0  0  0
 26 44  1  0  0  0  0
 27 31  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-11, 728👍, 0💬