Mol:FL7AAIGLS002

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FL7AAIGLS002.png 

 
 
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M  STY  1   4 SUP 
M  SLB  1   4   4 
M  SAL   4  2  48  49 
M  SBL   4  1  52 
M  SMT   4  CH2OH 
M  SVB   4 52    4.3768   -1.0074 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  23  24 
M  SBL   3  1  25 
M  SMT   3  OCH3 
M  SVB   3 25    3.3678    0.9859 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  21  22 
M  SBL   2  1  23 
M  SMT   2  OCH3 
M  SVB   2 23    2.2624    2.8817 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  3  53  54  55 
M  SBL   1  1  57 
M  SMT   1  COOH 
M  SVB   1 57   -4.2661    0.1984 
S  SKP  8 
ID	FL7AAIGLS002 
KNApSAcK_ID	C00011344 
NAME	Malvidin 3-glucoside-5-(6'''-malonyl-2'''-sulfatoglucoside) 
CAS_RN	160206-03-1 
FORMULA	C32H37O23S 
EXACTMASS	821.14463318 
AVERAGEMASS	821.68838 
SMILES	C(O)([C@@H]1Oc(c3c(c5)cc(OC)c(O)c(OC)5)cc(c2O[C@@H]([C@@H](OS(O)(=O)=O)4)OC(COC(CC(O)=O)=O)[C@H](O)[C@H](O)4)c([o+1]3)cc(c2)O)C([C@H]([C@H](O1)CO)O)O 
M  END
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