Mol:FL7AAIGL0019

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FL7AAIGL0019.png 

<pre>

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  52  53
M  SBL   3  1  57
M  SMT   3  CH2OH
M  SVB   3 57   -4.9986   -0.5003
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  56  57
M  SBL   2  1  61
M  SMT   2  OCH3
M  SVB   2 61    0.2977    1.2645
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  54  55
M  SBL   1  1  59
M  SMT   1  OCH3
M  SVB   1 59   -0.1954    3.0289
S  SKP  8
ID	FL7AAIGL0019
KNApSAcK_ID	C00006910
NAME	Tibouchinin;Malvidin-3-(6-O-p-coumarylglucoside)-5-glucoside
CAS_RN	144940-56-7,51939-51-6
FORMULA	C38H41O19
EXACTMASS	801.22420413
AVERAGEMASS	801.72074
SMILES	O([C@H](O6)[C@@H](O)[C@H]([C@@H](O)C6CO)O)c(c5)c(c2)c(cc5O)[o+1]c(c2O[C@H](O3)C(O)C([C@@H](O)[C@H]3COC(C=Cc(c4)ccc(O)c4)=O)O)c(c1)cc(OC)c(c(OC)1)O
M  END

</pre>

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