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Mol:FL7AADGL0009 - Revision history
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Copyright: ARM project http://www.metabolome.jp/<br />
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M STY 1 4 SUP<br />
M SLB 1 4 4<br />
M SAL 4 2 54 55<br />
M SBL 4 1 59<br />
M SMT 4 CH2OH<br />
M SVB 4 59 3.286 -0.2885<br />
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 0.0688 -2.4927<br />
M STY 1 2 SUP<br />
M SLB 1 2 2<br />
M SAL 2 2 50 51<br />
M SBL 2 1 55<br />
M SMT 2 CH2OH<br />
M SVB 2 55 -3.3494 -0.0872<br />
M STY 1 1 SUP<br />
M SLB 1 1 1<br />
M SAL 1 2 48 49<br />
M SBL 1 1 53<br />
M SMT 1 OCH3<br />
M SVB 1 53 1.5046 2.9225<br />
S SKP 8<br />
ID FL7AADGL0009<br />
KNApSAcK_ID C00006691<br />
NAME Peonidin 3-sophoroside-5-glucoside<br />
CAS_RN 81360-22-7<br />
FORMULA C34H43O21<br />
EXACTMASS 787.2296834379999<br />
AVERAGEMASS 787.6926199999999<br />
SMILES C(O[C@H]([C@H](O)6)OC([C@@H](O)[C@@H](O)6)CO)(C(O)1)[C@H](Oc(c5)c([o+1]c(c53)cc(O)cc3O[C@H](O4)[C@H]([C@H]([C@@H](O)C4CO)O)O)c(c2)ccc(c2OC)O)O[C@@H]([C@H](O)1)CO<br />
M END<br />
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