Mol:FL5FAAGL0097

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FL5FAAGL0097.png 

<pre>

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M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  2  66  67
M  SBL   5  1  72
M  SMT   5  CH2OH
M  SVB   5 72    0.9332   -3.8624
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  2  64  65
M  SBL   4  1  70
M  SMT   4  CH2OH
M  SVB   4 70   -1.3871   -1.1093
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  62  63
M  SBL   3  1  68
M  SMT   3  CH2OH
M  SVB   3 68   -4.2238    3.3532
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  68  69
M  SBL   2  1  74
M  SMT   2  OCH3
M  SVB   2 74    3.5094     0.732
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  60  61
M  SBL   1  1  66
M  SMT   1  OCH3
M  SVB   1 66    3.0267   -1.1778
S  SKP  8
ID	FL5FAAGL0097
KNApSAcK_ID	C00005916
NAME	Kaempferol 3-(2'''-sinapylsophoroside)-7-glucoside
CAS_RN	82540-86-1,112294-86-7
FORMULA	C44H50O25
EXACTMASS	978.26411715
AVERAGEMASS	978.8528000000001
SMILES	c(C=CC(=O)OC(C(O)2)[C@H](O[C@H]([C@@H]3OC(=C6c(c7)ccc(O)c7)C(c(c(O6)4)c(O)cc(O[C@H](C5O)O[C@@H](CO)[C@H](C5O)O)c4)=O)[C@H]([C@H](C(O3)CO)O)O)O[C@@H]([C@@H]2O)CO)(c1)cc(c(O)c(OC)1)OC
M  END

</pre>

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