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Mol:FL7AACGL0065 - Revision history
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Copyright: ARM project http://www.metabolome.jp/<br />
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50 60 1 0 0 0 0<br />
M STY 1 3 SUP<br />
M SLB 1 3 3<br />
M SAL 3 2 58 59<br />
M SBL 3 1 63<br />
M SMT 3 CH2OH<br />
M SVB 3 63 0.0903 -2.2<br />
M STY 1 2 SUP<br />
M SLB 1 2 2<br />
M SAL 2 2 40 41<br />
M SBL 2 1 42<br />
M SMT 2 CH2OH<br />
M SVB 2 42 -4.0393 -0.2012<br />
M STY 1 1 SUP<br />
M SLB 1 1 1<br />
M SAL 1 3 47 48 57<br />
M SBL 1 1 49<br />
M SMT 1 COOH<br />
M SVB 1 49 4.1063 2.1728<br />
S SKP 8<br />
ID FL7AACGL0065<br />
KNApSAcK_ID C00006841<br />
NAME Cyanidin 3-(6''-malonylsophoroside)-5-glucoside<br />
CAS_RN 63003-09-8,117829-27-3<br />
FORMULA C36H43O24<br />
EXACTMASS 859.2144273040001<br />
AVERAGEMASS 859.71222<br />
SMILES [C@H]([C@H](Oc(c24)cc(O)cc2[o+1]c(c(O[C@H]([C@H](O[C@@H]([C@@H](O)6)OC(CO)[C@H](O)[C@H](O)6)5)OC(COC(=O)CC(O)=O)[C@@H](O)[C@H]5O)c4)c(c3)ccc(O)c3O)1)([C@@H](O)[C@H](C(CO)O1)O)O<br />
M END<br />
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