Mol:FL7AADGL0023

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FL7AADGL0023.png 

 
 
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M  STY  1   4 SUP 
M  SLB  1   4   4 
M  SAL   4  2  65  66 
M  SBL   4  1  71 
M  SMT   4  CH2OH 
M  SVB   4 71    3.9633    0.5103 
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   -3.2539    1.6001 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  67  68 
M  SBL   2  1  73 
M  SMT   2  OCH3 
M  SVB   2 73   -2.8886   -4.2228 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  61  62 
M  SBL   1  1  67 
M  SMT   1  OCH3 
M  SVB   1 67    1.7846    4.6353 
S  SKP  8 
ID	FL7AADGL0023 
KNApSAcK_ID	C00006871 
NAME	Peonidin 3-ferulyldiglucoside-5-glucoside 
CAS_RN	144093-82-3 
FORMULA	C44H51O24 
EXACTMASS	963.27702756 
AVERAGEMASS	963.86134 
SMILES	c(c(OC)7)c(ccc7O)C=CC(=O)OC[C@H]([C@H](O)1)O[C@@H](Oc(c(c(c6)cc(OC)c(O)c6)5)cc(c([o+1]5)4)c(cc(c4)O)O[C@H](O3)[C@H]([C@@H](O)[C@@H](O)C3CO)O)C(O[C@@H](O2)[C@@H]([C@@H]([C@@H](C2CO)O)O)O)C1O 
M  END
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