Mol:FL2FACNI0019

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 32 34  0  0  0  0  0  0  0  0999 V2000 
   -1.7582   -1.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0545   -1.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3505   -1.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3505   -0.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0545    0.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7582   -0.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3535   -1.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0575   -1.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0575   -0.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3535    0.1541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7608    0.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3549   -2.2222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4827   -0.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2050    0.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2050    0.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4827    1.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7608    0.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0531   -2.2230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.9261    1.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4812    2.1087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5020    0.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0868    1.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3674    0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3503    1.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0665    0.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3503    2.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7826    1.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4971    0.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2116    1.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.9261    0.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2116    2.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.8012    1.7494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  2  0 
  2  3  1  0 
  3  4  2  0 
  4  5  1  0 
  5  6  2  0 
  6  1  1  0 
  3  7  1  0 
  7  8  1  0 
  8  9  1  0 
  9 10  1  0 
 10  4  1  0 
  9 11  1  0 
  7 12  2  0 
 11 13  2  0 
 13 14  1  0 
 14 15  2  0 
 15 16  1  0 
 16 17  2  0 
 17 11  1  0 
  2 18  1  0 
 15 19  1  0 
 16 20  1  0 
 21  6  1  0 
 22 23  1  0 
 23 24  2  0 
 24 25  1  0 
 24 26  1  0 
 25 27  1  0 
 27 28  1  0 
 28 29  1  0 
 29 30  1  0 
 29 31  1  0 
 29 32  1  0 
 17 22  1  0 
S  SKP  7 
ID	FL2FACNI0019 
NAME	Propolin A 
CAS_RN	529510-22-3 
FORMULA	C25H30O7 
EXACTMASS	442.199153314 
AVERAGEMASS	 
SMILES	 
AVERAGEMASS	442.50149999999996 
SMILES	CC(CCCC(C)(C)O)=CCc(c(O)3)c(ccc(O)3)C(C1)Oc(c2)c(c(O)cc(O)2)C(=O)1 
M  END