Molecule FYI-1006832

A

Molecule Summary:

ID: FYI-1006832
Names:
InChIKey: HKMBLJVHVBJAIH-UHFFFAOYSA-N
SMILES: CCCCCCCCCCC(O)C3CCC(C(O)CCC(O)C2CCC(CCCCCCCC(O)CC1=CC(C)OC1=O)O2)O3

Received at FYIcenter.com on: 2024-01-21

Molecule ID: FYI-1006832 Edit

Molecule Structure InChIKey: HKMBLJVHVBJAIH-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCCCCCCCCC(O)C3CCC(C(O)CCC(O)C2CCC(CCCCCCCC(O)CC1=CC(C)OC1=O)O2)O3

Download SDF Download SVG Structure in 2D SDF:

FYI-1006832
FYIcenter.com

 45 47  0  0  0  0  0  0  0  0999 V2000
   15.0397    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8273    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4023    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1899    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9775    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7650    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5526    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3402    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1278    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0478    2.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6152    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7826    2.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    5.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    6.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389    7.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083    9.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1007    9.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0375    8.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3164    8.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1701   10.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007   10.4363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2104   11.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9194   12.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9598   13.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6688   14.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7091   15.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4181   17.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4584   18.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1674   19.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2078   20.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9168   21.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8535   22.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1535   23.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7840   23.6381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6377   22.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4253   21.5457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7229   25.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8359   19.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8854   10.2102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7028    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  1  0  0  0  0
  4  3  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  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 16 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 25 21  1  0  0  0  0
 26 24  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  2  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 39 35  1  0  0  0  0
 40 39  2  0  0  0  0
 41 37  1  0  0  0  0
 42 33  1  0  0  0  0
 43 20  1  0  0  0  0
 44 17  1  0  0  0  0
 45 11  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006832-3D
FYIcenter.com

111113  0  0  1  0  0  0  0  0999 V2000
   10.1524    8.3824  -16.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8471    7.5524  -15.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4330    8.0036  -13.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1298    7.1713  -12.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7108    7.6318  -11.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4076    6.8010  -10.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9875    7.2669   -9.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6817    6.4375   -7.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2533    6.9026   -6.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9410    6.0717   -5.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5100    6.5201   -4.1058 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1016    6.3859   -3.9629 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1987    5.7090   -3.0099 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.8115    6.1668   -1.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0508    5.8617   -0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1580    6.1341   -1.8197 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.4110    5.2844   -1.5851 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.0919    3.8960   -1.6894 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4880    5.6023   -2.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7479    4.7476   -2.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7882    5.1205   -3.4910 C   0  0  3  0  0  0  0  0  0  0  0  0
   19.1102    6.5074   -3.3444 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0647    4.2730   -3.4106 C   0  0  3  0  0  0  0  0  0  0  0  0
   21.0604    4.6696   -4.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8298    3.3966   -4.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7674    2.3304   -4.5077 C   0  0  3  0  0  0  0  0  0  0  0  0
   21.3518    1.0439   -3.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2693   -0.0052   -3.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8706   -1.2873   -3.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7765   -2.3221   -2.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3573   -3.6139   -2.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2478   -4.6368   -2.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8079   -5.9466   -1.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6964   -6.9758   -1.4933 C   0  0  3  0  0  0  0  0  0  0  0  0
   18.0876   -7.2530   -2.7535 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2550   -8.2529   -0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1778   -9.2414   -0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4258   -9.4602    0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5135  -10.6034    0.2054 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.8998  -11.8134    1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7084  -10.9272   -1.1793 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7429  -10.1847   -1.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2029  -10.1961   -2.7884 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7949    2.8747   -3.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6143    5.8429   -3.1227 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4561    8.0511  -17.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4095    9.4414  -16.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0650    8.2839  -16.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9332    7.6465  -15.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5953    6.4947  -15.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3458    7.9114  -13.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6833    9.0627  -13.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2177    7.2620  -12.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8784    6.1115  -13.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6235    7.5404  -11.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9621    8.6910  -11.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4944    6.8911  -10.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1542    5.7417  -10.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8997    7.1762   -8.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2396    8.3260   -8.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7695    6.5288   -8.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4301    5.3780   -8.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1638    6.8167   -6.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5070    7.9617   -6.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0281    6.1631   -5.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6829    5.0156   -5.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619    7.5818   -3.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8783    5.4563   -4.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9623    4.6433   -3.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9234    5.6506   -1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6133    7.2448   -1.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0376    4.8125   -0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1460    6.4802    0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4184    7.2002   -1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7970    5.4604   -0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8470    3.7506   -2.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7355    6.6684   -2.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1036    5.4138   -3.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5005    3.6827   -2.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1494    4.9263   -1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3347    4.9867   -4.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4029    6.6414   -2.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5295    4.3868   -2.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6915    5.5098   -4.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5425    4.9477   -5.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6237    3.3128   -3.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2916    3.3403   -5.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2418    2.1325   -5.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8365    1.2472   -2.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1182    0.6569   -4.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7614   -0.2145   -4.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5107    0.3710   -3.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3736   -1.0828   -2.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6280   -1.6767   -3.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2709   -2.5205   -3.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0195   -1.9306   -2.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8562   -3.4211   -1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1146   -4.0065   -3.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7454   -4.8078   -3.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4944   -4.2424   -1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3156   -5.7617   -0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5550   -6.3327   -2.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9200   -6.5510   -0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7074   -7.7719   -3.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7462   -8.0098    0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0237   -8.6917   -1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4790   -8.8951    1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4695  -10.3150    0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8914  -12.1846    0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1986  -12.6331    0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9084  -11.5880    2.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  2  3  1  0  0  0  0
  2 49  1  0  0  0  0
  2 50  1  0  0  0  0
  3  4  1  0  0  0  0
  3 51  1  0  0  0  0
  3 52  1  0  0  0  0
  4  5  1  0  0  0  0
  4 53  1  0  0  0  0
  4 54  1  0  0  0  0
  5  6  1  0  0  0  0
  5 55  1  0  0  0  0
  5 56  1  0  0  0  0
  6  7  1  0  0  0  0
  6 57  1  0  0  0  0
  6 58  1  0  0  0  0
  7  8  1  0  0  0  0
  7 59  1  0  0  0  0
  7 60  1  0  0  0  0
  8  9  1  0  0  0  0
  8 61  1  0  0  0  0
  8 62  1  0  0  0  0
  9 10  1  0  0  0  0
  9 63  1  0  0  0  0
  9 64  1  0  0  0  0
 10 11  1  0  0  0  0
 10 65  1  0  0  0  0
 10 66  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 67  1  0  0  0  0
 12 68  1  0  0  0  0
 13 14  1  0  0  0  0
 13 45  1  0  0  0  0
 13 69  1  0  0  0  0
 14 15  1  0  0  0  0
 14 70  1  0  0  0  0
 14 71  1  0  0  0  0
 15 16  1  0  0  0  0
 15 72  1  0  0  0  0
 15 73  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 16 74  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 75  1  0  0  0  0
 18 76  1  0  0  0  0
 19 20  1  0  0  0  0
 19 77  1  0  0  0  0
 19 78  1  0  0  0  0
 20 21  1  0  0  0  0
 20 79  1  0  0  0  0
 20 80  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 81  1  0  0  0  0
 22 82  1  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
 23 83  1  0  0  0  0
 24 25  1  0  0  0  0
 24 84  1  0  0  0  0
 24 85  1  0  0  0  0
 25 26  1  0  0  0  0
 25 86  1  0  0  0  0
 25 87  1  0  0  0  0
 26 27  1  0  0  0  0
 26 44  1  0  0  0  0
 26 88  1  0  0  0  0
 27 28  1  0  0  0  0
 27 89  1  0  0  0  0
 27 90  1  0  0  0  0
 28 29  1  0  0  0  0
 28 91  1  0  0  0  0
 28 92  1  0  0  0  0
 29 30  1  0  0  0  0
 29 93  1  0  0  0  0
 29 94  1  0  0  0  0
 30 31  1  0  0  0  0
 30 95  1  0  0  0  0
 30 96  1  0  0  0  0
 31 32  1  0  0  0  0
 31 97  1  0  0  0  0
 31 98  1  0  0  0  0
 32 33  1  0  0  0  0
 32 99  1  0  0  0  0
 32100  1  0  0  0  0
 33 34  1  0  0  0  0
 33101  1  0  0  0  0
 33102  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34103  1  0  0  0  0
 35104  1  0  0  0  0
 36 37  1  0  0  0  0
 36105  1  0  0  0  0
 36106  1  0  0  0  0
 37 38  2  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 38107  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39108  1  0  0  0  0
 40109  1  0  0  0  0
 40110  1  0  0  0  0
 40111  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-02-18, 254👍, 0💬