Molecule FYI-1003338

A

Molecule Summary:

ID: FYI-1003338
Names:
InChIKey: ZGYQHOKVPGVMQS-DHIUTWEWSA-N
SMILES: CC(=O)O[C@H](CCc1ccc(O)cc1)C[C@@H](CCc2ccc(O)cc2)OC(C)=O

Received at FYIcenter.com on: 2023-06-01

Molecule ID: FYI-1003338 Edit

Molecule Structure InChIKey: ZGYQHOKVPGVMQS-DHIUTWEWSA-N

Molecule Structure SMILES String: CC(=O)O[C@H](CCc1ccc(O)cc1)C[C@@H](CCc2ccc(O)cc2)OC(C)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003338
FYIcenter.com

 29 30  0  0  1  0  0  0  0  0999 V2000
    7.2747    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    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    2.8000    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
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    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
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  6  0  0  0
  6  5  1  0  0  0  0
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  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
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 13 12  2  0  0  0  0
 13  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15  5  1  0  0  0  0
 16 15  1  0  0  0  0
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 19 18  1  0  0  0  0
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 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 19  1  0  0  0  0
 25 22  1  0  0  0  0
 16 26  1  6  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 27  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003338-3D
FYIcenter.com

 57 58  0  0  1  0  0  0  0  0999 V2000
    0.8345    0.9340   -0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2451    0.6797   -0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5504   -0.1187   -1.8307 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1216    1.4539   -0.2653 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5486    1.1688   -0.3736 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1278    1.5467    0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4943    0.7058    2.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9563    1.1172    3.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2552    2.1110    4.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6338    2.4717    5.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7242    1.8440    6.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1123    2.1524    7.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4479    0.8760    5.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0670    0.5126    4.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1497    2.0054   -1.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6821    1.9725   -1.7082 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2775    0.5661   -1.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8128    0.6701   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6210   -0.5534   -2.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8213   -0.3488   -3.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6736   -1.4092   -3.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3372   -2.6930   -3.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1483   -3.7544   -3.3561 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1654   -2.9221   -2.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3039   -1.8575   -2.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0055    2.8027   -2.8656 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1547    4.1391   -2.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4933    4.8759   -3.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0068    4.6903   -1.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2180    0.0537   -0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107    1.8010   -1.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063    1.0900    0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7012    0.0980   -0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2152    1.4216    1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9169    2.6073    1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7095   -0.3578    1.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3978    2.5992    3.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654    3.2321    6.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0064   -0.1210   -1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2083    1.0208   -1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0443    1.4393   -2.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1132    0.6587   -3.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5888   -1.2049   -4.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9250   -3.4349   -3.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2293    5.6560   -3.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5919    5.3353   -4.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  6  7  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
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 18 49  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  2  0  0  0  0
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 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
M  END
$$$$

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2023-06-19, 1391👍, 0💬