Mol:FL5FEAGS0016

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Copyright: ARM project http://www.metabolome.jp/
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M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  2  35  36
M  SBL   4  1  38
M  SMT   4  CH2OH
M  SVB   4 38    3.1917    1.0801
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  33  34
M  SBL   3  1  36
M  SMT   3  OCH3
M  SVB   3 36    -0.568   -1.6763
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  31  32
M  SBL   2  1  34
M  SMT   2  OCH3
M  SVB   2 34   -3.5489    0.4166
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  29  30
M  SBL   1  1  32
M  SMT   1  OCH3
M  SVB   1 32   -3.9061    -0.753
S  SKP  8
ID	FL5FEAGS0016
KNApSAcK_ID	C00005332
NAME	Pendulin
CAS_RN	14801-84-4
FORMULA	C24H26O12
EXACTMASS	506.142426296
AVERAGEMASS	506.45604
SMILES	O(C)c(c4OC)c(c(c1c4)C(C(OC)=C(c(c3)ccc(c3)O[C@@H](C(O)2)O[C@@H]([C@H](O)C(O)2)CO)O1)=O)O
M  END

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