Mol:FL1CQUNM0004

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FL1CQUNM0004.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 23 24  0  0  0  0  0  0  0  0999 V2000 
   -1.4980    0.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4980   -0.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0333   -0.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5685   -0.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5685    0.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0333    0.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0333   -1.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1041    0.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1041   -0.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3591   -0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8223   -0.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2855   -0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7488   -0.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2120   -0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2120    0.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7488    0.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2855    0.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1041   -1.0970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7544    0.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3726    1.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8223   -1.0970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3870    0.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2120    0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  1  1  0  0  0  0 
  3  7  1  0  0  0  0 
  5  8  2  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  9 18  2  0  0  0  0 
  6 19  1  0  0  0  0 
  6 20  1  0  0  0  0 
 11 21  1  0  0  0  0 
  1 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  22  23 
M  SBL   1  1  23 
M  SMT   1 ^OCH3 
M  SBV   1 23   -4.3322    2.8018 
S  SKP  8 
ID	FL1CQUNM0004 
KNApSAcK_ID	C00007982 
NAME	Syzygiol 
CAS_RN	133056-30-1 
FORMULA	C18H18O5 
EXACTMASS	314.115423686 
AVERAGEMASS	314.33252 
SMILES	C(C(=C(O)2)C(C(C(OC)=C2)(C)C)=O)(=O)C=C(O)c(c1)cccc1 
M  END
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