Mol:FL7AACGL0068

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M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  64  65
M  SBL   3  1  70
M  SMT   3  CH2OH
M  SVB   3 70   -0.6865   -2.4388
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  40  41
M  SBL   2  1  42
M  SMT   2  CH2OH
M  SVB   2 42    -4.677   -0.9784
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    4.5905     3.371
S  SKP  8
ID	FL7AACGL0068
KNApSAcK_ID	C00006844
NAME	Cyanidin 3-(6''-ferulylsophoroside)-5-glucoside
CAS_RN	107500-82-3,29013-15-8
FORMULA	C43H49O24
EXACTMASS	949.261377496
AVERAGEMASS	949.83476
SMILES	[C@@H](C(COC(=O)C=Cc(c7)ccc(c7OC)O)1)(O)[C@@H](O)[C@@H](O[C@H](O6)[C@@H](O)[C@H]([C@@H](O)C6CO)O)[C@@H](Oc(c2)c(c(c5)ccc(c(O)5)O)[o+1]c(c4)c(c(cc4O)O[C@@H]([C@@H](O)3)OC([C@@H]([C@@H]3O)O)CO)2)O1
M  END

</pre>

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