Molecule FYI-1005787

A

Molecule Summary:

ID: FYI-1005787
Names:
InChIKey: LVJGKTRQOYIMJH-UHFFFAOYSA-N
SMILES: COC(=O)c1cc(O)c(O)c(O)c1Oc2cc(C(=O)O)cc(O)c2O

Received at FYIcenter.com on: 2023-11-15

Molecule ID: FYI-1005787 Edit

Molecule Structure InChIKey: LVJGKTRQOYIMJH-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)c1cc(O)c(O)c(O)c1Oc2cc(C(=O)O)cc(O)c2O

Download SDF Download SVG Structure in 2D SDF:

FYI-1005787
FYIcenter.com

 25 26  0  0  0  0  0  0  0  0999 V2000
    6.0599    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2740    4.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    4.8984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4883    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2740    6.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2740    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    2.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4883    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599    6.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4883    6.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2740    0.6986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    4.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7025    2.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    6.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    6.2983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005787-3D
FYIcenter.com

 37 38  0  0  0  0  0  0  0  0999 V2000
    1.2244   -2.5816    1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6405   -2.5219    0.9144 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1316   -1.2826    0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4841   -0.2447    0.6599 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119   -1.3148    0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3041   -0.2053    1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6921   -0.1955    1.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4197    0.8627    1.5349 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3886   -1.2951    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7594   -1.2996    0.5771 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7133   -2.4032    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4645   -3.4823   -0.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3171   -2.3888   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5751   -3.3664   -0.6378 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0599   -4.0188   -1.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7171   -5.3733   -1.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1856   -6.1754   -2.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -7.6183   -2.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7576   -8.2064   -3.9955 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7087   -8.2267   -1.7326 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9655   -5.6211   -3.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2669   -4.2646   -3.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0326   -3.6704   -4.7970 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8015   -3.4573   -2.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1004   -2.1213   -2.8310 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9454   -3.6289    1.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7104   -2.2133    0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9222   -2.0136    1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7444    0.6291    1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8028    1.5663    1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0058   -0.4147    0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3890   -3.1646   -0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0724   -5.7731   -1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9803   -7.6990   -0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3169   -6.2508   -4.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597   -4.3399   -5.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7245   -2.0306   -3.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  2  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  2  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  2  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 36  1  0  0  0  0
 24 25  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-23, 2305👍, 0💬