Molecule FYI-1003545

A

Molecule Summary:

ID: FYI-1003545
Names: SPATULENOL;
InChIKey: FRMCCTDTYSRUBE-BGPZULBFSA-N
SMILES: CC1(C2C1C3C(CCC3(C)O)C(=C)CC2)C

Received at FYIcenter.com on: 2023-06-29

Molecule ID: FYI-1003545 Edit

Molecule Names: SPATULENOL;

Molecule Structure InChIKey: FRMCCTDTYSRUBE-BGPZULBFSA-N

Molecule Structure SMILES String: CC1(C2C1C3C(CCC3(C)O)C(=C)CC2)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1003545
FYIcenter.com

 40 42  0     1  0  0  0  0  0999 V2000
    2.6081   -1.6765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0230   -0.8508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8495   -1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9240   -0.4169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1220   -0.4169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8995    0.5580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2673   -0.9246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1465    0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8467   -1.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2861   -2.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9092    0.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5193   -0.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5230    1.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5230    1.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7788   -1.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0891    2.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0816    1.6089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -1.5556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4384    2.7531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708    2.2872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  1 38  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 17  1  6  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  1  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  6  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
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 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  2  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003545-3D
FYIcenter.com

 40 42  0     1  0  0  0  0  0999 V2000
    1.1769   -2.2225   -1.4300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0043   -0.2948    0.6600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3165   -0.2668   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8099    0.9803    0.5954 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2948   -0.4016   -0.0939 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3444    0.5671    0.5185 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9576   -1.8106   -0.0717 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3296    2.1551   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4654   -0.9662    0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461   -0.3609   -1.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6740   -0.1634    0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3208   -1.6124    0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0419    2.7484    0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    1.9887   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720   -2.9453    0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567    2.6047   -0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9531   -0.7412    1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2850    1.2992    1.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1775   -0.1116   -1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1949    0.6202    1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1147    2.9204   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1843    1.9565   -1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4330   -0.9002    1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0135   -0.0894   -0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2449   -1.7416    1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7065   -3.8960    0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117   -2.7807    1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8008   -3.0816    0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3082   -2.2996   -1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0824    2.1223   -1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0243    3.6274   -1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 38  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
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 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  2  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
$$$$

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2023-07-11, 2271👍, 0💬