Molecule FYI-1006167

A

Molecule Summary:

ID: FYI-1006167
Names:
InChIKey: NCXMLFZGDNKEPB-FFPOYIOWSA-N
SMILES: C[C@@H]3C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N)[C@@H]1O)C[C@@H]4O[C@](O)(C[C@@H](O)C[C@H]2O[C@@H]2/C=C/C(=O)O3)C[C@H](O)[C@H]4C(=O)O

Received at FYIcenter.com on: 2023-11-29

Molecule ID: FYI-1006167 Edit

Molecule Structure InChIKey: NCXMLFZGDNKEPB-FFPOYIOWSA-N

Molecule Structure SMILES String: C[C@@H]3C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N)[C@@H]1O)C[C@@H]4O[C@](O)(C[C@@H](O)C[C@H]2O[C@@H]2/C=C/C(=O)O3)C[C@H](O)[C@H]4C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1006167
FYIcenter.com

 47 50  0  0  1  0  0  0  0  0999 V2000
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   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
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  1  0  0  0
  6  5  1  1  0  0  0
  1 41  1  0  0  0  0
  8  6  1  0  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  6  0  0  0
 13 11  1  0  0  0  0
 13 14  1  1  0  0  0
 15 13  1  0  0  0  0
 15  6  1  0  0  0  0
 15 16  1  1  0  0  0
 17  4  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 26 27  1  1  0  0  0
 28 26  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 31 29  1  0  0  0  0
 32 31  2  0  0  0  0
 33 32  1  0  0  0  0
 33 34  1  1  0  0  0
 35 34  1  1  0  0  0
 35 33  1  0  0  0  0
  7 47  1  0  0  0  0
 37 35  1  0  0  0  0
 38 37  1  0  0  0  0
 38 39  1  1  0  0  0
 40 38  1  0  0  0  0
 41 40  1  0  0  0  0
 41 42  1  1  0  0  0
 43 41  1  0  0  0  0
 44 43  1  0  0  0  0
 44 45  1  6  0  0  0
 46 44  1  0  0  0  0
 46  2  1  0  0  0  0
 46 47  1  1  0  0  0
 36 47  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006167-3D
FYIcenter.com

 94 97  0     1  0  0  0  0  0999 V2000
    1.0717   -2.4370   -0.7728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0762   -1.3934   -3.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813   -4.5780   -0.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9329   -2.8276    3.3392 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5395    0.0750   -1.4944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1709   -3.2724    0.3256 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8595    1.7851    0.0799 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1704   -1.9682    2.6359 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9719   -4.1321    1.9473 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1130    2.1905   -2.4733 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8567    3.5299    1.2857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2033    1.8154    0.3056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7652    0.5394    2.1420 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7052    2.6521   -1.3801 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0505   -3.1933   -0.2898 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3256   -2.7647   -0.1671 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2811   -2.5098    1.3462 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1989   -2.9804    1.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1001   -3.2482    1.9854 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2676   -2.6501   -1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5786   -3.4461   -0.9555 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1942   -1.7250   -1.9257 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5910   -3.0949   -2.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4348   -1.9852   -0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6859   -1.5551   -1.7183 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4560   -0.4557   -0.7280 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5499   -2.9861    1.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4870    0.7358   -0.6599 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6433    1.2876   -1.4984 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6506    2.0091   -0.5924 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9461    3.0422    0.3029 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1769   -0.4095   -0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7462    2.4012    1.0189 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2017    0.2112   -1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9394    3.4356    1.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7989   -0.4951    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653    0.8797   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3106    0.6634    1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1088    1.4315   -0.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7577    2.0301   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5684    3.0533    0.9600 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6315    4.1469    0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0542    2.5039   -0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0214    3.3631    0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2120    3.8609    0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9476    3.0397    0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2767    3.4256   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183   -3.8294   -0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1468   -1.4415    1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9810   -3.6279    1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5063   -1.9456    1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925   -4.3284    2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9853   -2.6266   -2.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -1.6042   -0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -4.5139   -1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5035   -0.9521   -1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3965   -3.8400   -2.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1116   -3.1870   -3.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3557   -2.2037   -1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4150   -2.3781   -0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2825   -2.4538   -1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5985   -0.2514    0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1037   -4.6895   -1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8849   -0.0074    0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1215    0.4695   -2.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1403    1.2652    0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803   -3.3206    3.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6090    3.8885   -0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0203    0.5635   -1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0896    1.6423    1.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9856   -3.8027    0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9598    0.0953   -2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0512    2.9688    2.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5780    4.2299    1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5223    3.8877    2.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0037   -2.2593    3.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3069    3.4004   -1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3662    3.1062   -0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9493   -1.4660    0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8446    2.4476   -3.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057    0.9811    0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4675    4.3274    1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1405    1.3069   -1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5133    2.1404    1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4521    2.9634    2.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9211    5.1262    0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7049    4.2042   -0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3083    2.3715   -1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1693    3.4206   -0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6786    2.5666    0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3399    4.3086    1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9767    3.9721    1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7008    3.1567    1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5310    3.2970   -1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 22  1  0  0  0  0
  2 25  1  0  0  0  0
  3 15  1  0  0  0  0
  3 63  1  0  0  0  0
  4 19  1  0  0  0  0
  4 67  1  0  0  0  0
  5 26  1  0  0  0  0
  5 28  1  0  0  0  0
  6 21  1  0  0  0  0
  6 71  1  0  0  0  0
  7 28  1  0  0  0  0
  7 33  1  0  0  0  0
  8 27  1  0  0  0  0
  8 76  1  0  0  0  0
  9 27  2  0  0  0  0
 10 29  1  0  0  0  0
 10 80  1  0  0  0  0
 11 31  1  0  0  0  0
 11 82  1  0  0  0  0
 12 38  1  0  0  0  0
 12 41  1  0  0  0  0
 13 38  2  0  0  0  0
 14 30  1  0  0  0  0
 14 77  1  0  0  0  0
 14 78  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 16 48  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 17 49  1  0  0  0  0
 18 19  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 21  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 23  1  0  0  0  0
 21 55  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 26  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 32  1  0  0  0  0
 25 61  1  0  0  0  0
 26 34  1  0  0  0  0
 26 62  1  0  0  0  0
 28 29  1  0  0  0  0
 28 64  1  0  0  0  0
 29 30  1  0  0  0  0
 29 65  1  0  0  0  0
 30 31  1  0  0  0  0
 30 66  1  0  0  0  0
 31 33  1  0  0  0  0
 31 68  1  0  0  0  0
 32 36  2  0  0  0  0
 32 69  1  0  0  0  0
 33 35  1  0  0  0  0
 33 70  1  0  0  0  0
 34 37  2  0  0  0  0
 34 72  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
 35 75  1  0  0  0  0
 36 38  1  0  0  0  0
 36 79  1  0  0  0  0
 37 39  1  0  0  0  0
 37 81  1  0  0  0  0
 39 40  2  0  0  0  0
 39 83  1  0  0  0  0
 40 43  1  0  0  0  0
 40 84  1  0  0  0  0
 41 42  1  0  0  0  0
 41 44  1  0  0  0  0
 41 85  1  0  0  0  0
 42 45  1  0  0  0  0
 42 86  1  0  0  0  0
 42 87  1  0  0  0  0
 43 46  2  0  0  0  0
 43 88  1  0  0  0  0
 44 89  1  0  0  0  0
 44 90  1  0  0  0  0
 44 91  1  0  0  0  0
 45 47  2  0  0  0  0
 45 92  1  0  0  0  0
 46 47  1  0  0  0  0
 46 93  1  0  0  0  0
 47 94  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-08, 974👍, 0💬