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Mol:FL7AADGL0024 - Revision history
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Copyright: ARM project http://www.metabolome.jp/<br />
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42 48 1 0 0 0 0<br />
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44 19 1 0 0 0 0<br />
40 50 1 0 0 0 0<br />
50 51 2 0 0 0 0<br />
50 52 1 0 0 0 0<br />
52 53 2 0 0 0 0<br />
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54 55 2 0 0 0 0<br />
55 56 1 0 0 0 0<br />
56 57 2 0 0 0 0<br />
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58 61 1 0 0 0 0<br />
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67 75 1 0 0 0 0<br />
75 76 1 0 0 0 0<br />
35 77 1 0 0 0 0<br />
77 78 1 0 0 0 0<br />
M STY 1 4 SUP<br />
M SLB 1 4 4<br />
M SAL 4 2 77 78<br />
M SBL 4 1 84<br />
M SMT 4 CH2OH<br />
M SVB 4 84 4.778 0.4643<br />
M STY 1 3 SUP<br />
M SLB 1 3 3<br />
M SAL 3 2 75 76<br />
M SBL 3 1 82<br />
M SMT 3 CH2OH<br />
M SVB 3 82 -4.0686 -2.9009<br />
M STY 1 2 SUP<br />
M SLB 1 2 2<br />
M SAL 2 2 73 74<br />
M SBL 2 1 80<br />
M SMT 2 CH2OH<br />
M SVB 2 80 -2.4392 1.5541<br />
M STY 1 1 SUP<br />
M SLB 1 1 1<br />
M SAL 1 2 71 72<br />
M SBL 1 1 78<br />
M SMT 1 OCH3<br />
M SVB 1 78 2.5993 4.5893<br />
S SKP 8<br />
ID FL7AADGL0024<br />
KNApSAcK_ID C00006872<br />
NAME Peonidin 3-[6''-(4-glucosylcaffeyl)sophoroside]-5-glucoside<br />
CAS_RN 135618-32-5<br />
FORMULA C49H59O29<br />
EXACTMASS 1111.314200926<br />
AVERAGEMASS 1111.9753600000001<br />
SMILES c([o+1]4)(c(O[C@H](O6)C(C([C@@H](O)[C@@H](COC(C=Cc(c8)ccc(c8O)O[C@@H]([C@H]7O)OC(CO)[C@@H]([C@@H]7O)O)=O)6)O)O[C@@H](O5)[C@H](O)[C@@H]([C@@H](C5CO)O)O)cc(c42)c(O[C@@H]([C@@H](O)3)OC([C@H](O)[C@H](O)3)CO)cc(O)c2)c(c1)cc(OC)c(O)c1<br />
M END<br />
</pre></div>
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