Mol:FL3FCACS0025

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FL3FCACS0025.png 

 
 
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M  STY  1   4 SUP 
M  SLB  1   4   4 
M  SAL   4  2  57  58 
M  SBL   4  1  62 
M  SMT   4  CH2OH 
M  SVB   4 62   -1.6071    1.2741 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  55  56 
M  SBL   3  1  60 
M  SMT   3  OCH3 
M  SVB   3 60   -5.4078   -2.2856 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  53  54 
M  SBL   2  1  58 
M  SMT   2  OCH3 
M  SVB   2 58   -3.8309   -1.1408 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  51  52 
M  SBL   1  1  56 
M  SMT   1  OCH3 
M  SVB   1 56    0.2614    2.5584 
S  SKP  8 
ID	FL3FCACS0025 
KNApSAcK_ID	C00006337 
NAME	Spinosin 6'''-(E)-sinapoyl ester;Swertisin 6'''-O-sinapoyl 2''-O-glucoside 
CAS_RN	77690-91-6 
FORMULA	C39H42O19 
EXACTMASS	814.2320291619999 
AVERAGEMASS	814.73938 
SMILES	OC(C(O)2)[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H]3c(c6O)c(cc(c65)OC(=CC5=O)c(c4)ccc(c4)O)OC)[C@H]([C@@H](O)C(CO)O3)O)COC(=O)C=Cc(c1)cc(c(c(OC)1)O)OC 
M  END
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