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Mol:FL7AAIGL0019 - Revision history
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M STY 1 3 SUP<br />
M SLB 1 3 3<br />
M SAL 3 2 52 53<br />
M SBL 3 1 57<br />
M SMT 3 CH2OH<br />
M SVB 3 57 -4.9986 -0.5003<br />
M STY 1 2 SUP<br />
M SLB 1 2 2<br />
M SAL 2 2 56 57<br />
M SBL 2 1 61<br />
M SMT 2 OCH3<br />
M SVB 2 61 0.2977 1.2645<br />
M STY 1 1 SUP<br />
M SLB 1 1 1<br />
M SAL 1 2 54 55<br />
M SBL 1 1 59<br />
M SMT 1 OCH3<br />
M SVB 1 59 -0.1954 3.0289<br />
S SKP 8<br />
ID FL7AAIGL0019<br />
KNApSAcK_ID C00006910<br />
NAME Tibouchinin;Malvidin-3-(6-O-p-coumarylglucoside)-5-glucoside<br />
CAS_RN 144940-56-7,51939-51-6<br />
FORMULA C38H41O19<br />
EXACTMASS 801.22420413<br />
AVERAGEMASS 801.72074<br />
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<br />
M END<br />
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