Mol:FL1DA9GS0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
52 57 0 0 0 0 0 0 0 0999 V2000
-2.0320 0.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0320 -0.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3175 -0.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7465 -0.7820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4610 0.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1754 0.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8899 0.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6044 0.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.3188 -0.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.8899 0.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.6044 1.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8899 2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1754 1.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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32 38 1 0 0 0 0
31 39 1 0 0 0 0
39 40 2 0 0 0 0
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50 51 2 0 0 0 0
9 52 2 0 0 0 0
S SKP 8
ID FL1DA9GS0002
KNApSAcK_ID C00014626
NAME Thonningianin B
CAS_RN 271579-12-5
FORMULA C35H30O17
EXACTMASS 722.148299534
AVERAGEMASS 722.6025
SMILES c(c1)ccc(CCC(c(c6O)c(cc(c6)OC(C5O)OC(C(C5O)4)COC(=O)c(c2c(c3C(=O)O4)c(O)c(c(O)c3)O)cc(O)c(O)c2O)O)=O)c1
M END
