Mol:FL7AACGL0069

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FL7AACGL0069.png 

 
 
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M  STY  1   4 SUP 
M  SLB  1   4   4 
M  SAL   4  2  64  65 
M  SBL   4  1  70 
M  SMT   4  CH2OH 
M  SVB   4 70   -0.6865   -2.3525 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  40  41 
M  SBL   3  1  42 
M  SMT   3  CH2OH 
M  SVB   3 42    -4.677   -0.8921 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  68  69 
M  SBL   2  1  74 
M  SMT   2  OCH3 
M  SVB   2 74    4.5905    3.4573 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  66  67 
M  SBL   1  1  72 
M  SMT   1  OCH3 
M  SVB   1 72    2.5504    3.7522 
S  SKP  8 
ID	FL7AACGL0069 
KNApSAcK_ID	C00006845 
NAME	Cyanidin 3-(6''-sinapylsophoroside)-5-glucoside 
CAS_RN	119818-02-9,107480-91-1,63003-10-1 
FORMULA	C44H51O25 
EXACTMASS	979.271942182 
AVERAGEMASS	979.8607400000001 
SMILES	c(c(O)1)c(c([o+1]5)c(cc(c(O[C@H](O7)[C@@H](O)[C@@H](O)[C@@H](O)C7CO)6)c5cc(O)c6)O[C@H]([C@@H]3O[C@@H]([C@H]4O)OC([C@H](O)[C@H](O)4)CO)OC([C@H]([C@H]3O)O)COC(C=Cc(c2)cc(OC)c(c(OC)2)O)=O)ccc1O 
M  END
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