Molecule Editor

Molecule ID: FYI-1016451 Edit

Molecule Structure InChIKey: GTUNNRJLSDOYAE-AQGQNPDFSA-N

Molecule Structure SMILES String: C[C@@](/C=C/c1ccc(O)cc1)(CCC(=O)O)[C@H](O)CO

Download SDF Download SVG Structure in 2D SDF:

FYI-1016451
FYIcenter.com

 20 20  0  0  1  0  0  0  0  0999 V2000
    8.4871    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  2  0  0  0  0
 15  9  1  0  0  0  0
 16  6  1  0  0  0  0
 16 17  1  6  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
  6 20  1  1  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1016451-3D
FYIcenter.com

 40 40  0  0  1  0  0  0  0  0999 V2000
    2.9130    2.2990    3.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6430    0.9910    2.2535 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3575   -0.2181    2.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4864   -0.2064    3.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1486   -1.4100    4.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0713   -2.6579    3.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7295   -3.7721    4.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826   -3.6369    5.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1325   -4.6972    5.7211 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   -2.4036    5.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9375   -1.2924    5.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1008    0.7147    2.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4751    0.5196    3.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092    0.2413    3.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6633    0.1768    2.5510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5654    0.0689    4.8013 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042    1.1742    0.7618 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7808    0.0137   -0.0325 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6052    1.4574    0.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8726    1.6671   -0.8290 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6428    2.2065    4.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338    3.1289    2.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9653    2.5970    3.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8810   -1.1762    2.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9901    0.7294    3.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5071   -2.7821    2.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6473   -4.7274    3.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9288   -5.4922    5.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2026   -2.3066    6.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0412   -0.3346    5.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8772   -0.1762    1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846    1.5455    1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6003    1.4224    4.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9428   -0.3279    4.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9308    0.1461    5.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373    1.9978    0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2764   -0.7392    0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2202    0.6071    0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9360    2.3498    1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3398    1.0050   -1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  1  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  2  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17  2  1  0  0  0  0
 17 36  1  6  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
$$$$