Molecule FYI-1008186

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Molecule Summary:

ID: FYI-1008186
Names:
InChIKey: KRKNYBCHXYNGOX-UHFFFAOYSA-N
SMILES: O=C(O)CC(O)(CC(=O)O)C(=O)O

Received at FYIcenter.com on: 2024-04-22

Molecule ID: FYI-1008186 Edit

Molecule Structure InChIKey: KRKNYBCHXYNGOX-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)CC(O)(CC(=O)O)C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1008186
FYIcenter.com

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  1  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  7  1  0  0  0  0
 10  5  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13  5  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008186-3D
FYIcenter.com

 21 20  0     0  0  0  0  0  0999 V2000
    0.0296    0.2095    1.6069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8558    1.7979   -1.4962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554    2.2689    0.6622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3908   -2.3046   -0.7871 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5351   -0.4033   -0.9273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -0.6265    0.7317 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438   -1.1245    0.9835 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1007    0.3620    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4905   -0.8791   -0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5374    0.7096   -0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7650    1.5773   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9098   -1.2305   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5767   -0.3568    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1120   -1.7555   -0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4574   -0.7614   -1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842    1.6080    0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5589    0.9361   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620    0.9771    2.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    2.5669   -1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3078   -2.5252   -0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1914   -1.1116   -0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  1  0  0  0  0
  4 20  1  0  0  0  0
  5 13  1  0  0  0  0
  5 21  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
$$$$

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2024-07-15, 1144👍, 0💬