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Mol:FL3FCACS0025 - 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 57 58<br />
M SBL 4 1 62<br />
M SMT 4 CH2OH<br />
M SVB 4 62 -1.6071 1.2741<br />
M STY 1 3 SUP<br />
M SLB 1 3 3<br />
M SAL 3 2 55 56<br />
M SBL 3 1 60<br />
M SMT 3 OCH3<br />
M SVB 3 60 -5.4078 -2.2856<br />
M STY 1 2 SUP<br />
M SLB 1 2 2<br />
M SAL 2 2 53 54<br />
M SBL 2 1 58<br />
M SMT 2 OCH3<br />
M SVB 2 58 -3.8309 -1.1408<br />
M STY 1 1 SUP<br />
M SLB 1 1 1<br />
M SAL 1 2 51 52<br />
M SBL 1 1 56<br />
M SMT 1 OCH3<br />
M SVB 1 56 0.2614 2.5584<br />
S SKP 8<br />
ID FL3FCACS0025<br />
KNApSAcK_ID C00006337<br />
NAME Spinosin 6'''-(E)-sinapoyl ester;Swertisin 6'''-O-sinapoyl 2''-O-glucoside<br />
CAS_RN 77690-91-6<br />
FORMULA C39H42O19<br />
EXACTMASS 814.2320291619999<br />
AVERAGEMASS 814.73938<br />
SMILES OC(C(O)2)[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H]3c(c6O)c(cc(c65)OC(=CC5=O)c(c4)ccc(c4)O)OC)[C@H]([C@@H](O)C(CO)O3)O)COC(=O)C=Cc(c1)cc(c(c(OC)1)O)OC<br />
M END<br />
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