Mol:FL3FCACS0020

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Copyright: ARM project http://www.metabolome.jp/
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M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  40  41
M  SBL   3  1  44
M  SMT   3  CH2OH
M  SVB   3 44    0.4737     1.413
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  38  39
M  SBL   2  1  42
M  SMT   2  CH2OH
M  SVB   2 42   -3.1491     1.004
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  42  43
M  SBL   1  1  46
M  SMT   1  OCH3
M  SVB   1 46    -1.177   -0.4537
S  SKP  8
ID	FL3FCACS0020
KNApSAcK_ID	C00006275
NAME	Isoswertisin 2''-O-glucoside
CAS_RN	89701-83-7
FORMULA	C28H32O15
EXACTMASS	608.174120354
AVERAGEMASS	608.54468
SMILES	[C@@H]([C@H](c(c53)c(cc(c3C(C=C(O5)c(c4)ccc(c4)O)=O)O)OC)1)(O[C@@H]([C@H]2O)OC([C@@H]([C@@H]2O)O)CO)[C@H]([C@H](C(CO)O1)O)O
M  END

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