Mol:FL7AACGL0067

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FL7AACGL0067.png

 
 
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M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  65  66 
M  SBL   2  1  71 
M  SMT   2  CH2OH 
M  SVB   2 71   -0.3293   -2.3713 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  40  41 
M  SBL   1  1  42 
M  SMT   1  CH2OH 
M  SVB   1 42   -4.3198   -0.9109 
S  SKP  8 
ID	FL7AACGL0067 
KNApSAcK_ID	C00006843 
NAME	Cyanidin 3-(6''-caffeylsophoroside)-5-glucoside 
CAS_RN	36618-57-2,164864-59-9,81360-21-6 
FORMULA	C42H47O24 
EXACTMASS	935.245727432 
AVERAGEMASS	935.80818 
SMILES	[C@@H]([C@@H]7O)(O)C(O[C@H]([C@@H](O)7)Oc(c6)c(c5cc6O)cc(c([o+1]5)c(c4)ccc(c4O)O)O[C@H]([C@@H]2O[C@H](O3)[C@H]([C@H]([C@H](C3CO)O)O)O)OC([C@@H](O)[C@H]2O)COC(C=Cc(c1)cc(c(c1)O)O)=O)CO 
M  END
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