Mol:FL7AAIGL0021

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FL7AAIGL0021.png 

 
 
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M  STY  1   4 SUP 
M  SLB  1   4   4 
M  SAL   4  2  68  69 
M  SBL   4  1  73 
M  SMT   4  OCH3 
M  SVB   4 73    0.6287    3.0289 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  66  67 
M  SBL   3  1  71 
M  SMT   3  OCH3 
M  SVB   3 71    1.1218    1.2645 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  3  63  65  64 
M  SBL   2  1  68 
M  SMT   2  COOH 
M  SVB   2 68   -5.9946   -2.2361 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  3  56  57  58 
M  SBL   1  1  61 
M  SMT   1  COOH 
M  SVB   1 61   -5.4868    0.5932 
S  SKP  8 
ID	FL7AAIGL0021 
KNApSAcK_ID	C00006912 
NAME	Malvidin 3-(6''-p-coumarylglucoside)-5-dimalonylglucoside 
CAS_RN	144940-57-8,144993-57-7 
FORMULA	C44H45O25 
EXACTMASS	973.22499199 
AVERAGEMASS	973.8131000000001 
SMILES	c(c1O[C@H](O6)[C@@H](O)[C@@H](O)[C@@H](OC(CC(O)=O)=O)C(COC(CC(O)=O)=O)6)c(O)cc([o+1]4)c1cc(c4c(c5)cc(c(c(OC)5)O)OC)O[C@@H](C3O)O[C@@H]([C@@H](C3O)O)COC(=O)C=Cc(c2)ccc(c2)O 
M  END
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