Mol:FL5FACGL0069

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FL5FACGL0069.png 

 
 
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M  STY  1   4 SUP 
M  SLB  1   4   4 
M  SAL   4  2  67  68 
M  SBL   4  1  73 
M  SMT   4  CH2OH 
M  SVB   4 73   -0.2077   -3.0248 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  63  64 
M  SBL   3  1  69 
M  SMT   3  CH2OH 
M  SVB   3 69    -2.892   -0.7694 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  69  70 
M  SBL   2  1  75 
M  SMT   2  OCH3 
M  SVB   2 75    4.2664    2.8597 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  65  66 
M  SBL   1  1  71 
M  SMT   1  OCH3 
M  SVB   1 71    2.4083    3.1897 
S  SKP  8 
ID	FL5FACGL0069 
KNApSAcK_ID	C00005988 
NAME	Quercetin 3-(6''''-sinapylsophorotrioside) 
CAS_RN	167638-67-7 
FORMULA	C44H50O26 
EXACTMASS	994.2590317720001 
AVERAGEMASS	994.8522 
SMILES	COc(c1)c(c(cc(C=CC(=O)OCC([C@H]2O)O[C@H](OC(C7O)[C@@H](O[C@H](CO)[C@@H]7O)O[C@@H]([C@H]6O)[C@@H](OC([C@@H]6O)CO)OC(C4=O)=C(c(c5)ccc(c5O)O)Oc(c34)cc(O)cc(O)3)[C@@H]([C@@H]2O)O)1)OC)O 
M  END
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