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Mol:FL3FCCDS0003 - Revision history
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Copyright: ARM project http://www.metabolome.jp/<br />
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M STY 1 3 SUP<br />
M SLB 1 3 3<br />
M SAL 3 2 54 55<br />
M SBL 3 1 59<br />
M SMT 3 CH2OH<br />
M SVB 3 59 -2.0671 2.3144<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 -2.9746 -1.8725<br />
M STY 1 1 SUP<br />
M SLB 1 1 1<br />
M SAL 1 2 52 53<br />
M SBL 1 1 57<br />
M SMT 1 OCH3<br />
M SVB 1 57 -1.0649 -0.5263<br />
S SKP 8<br />
ID FL3FCCDS0003<br />
KNApSAcK_ID C00006324<br />
NAME Swertiajaponin 3'-O-gentiobioside<br />
CAS_RN 76166-51-3<br />
FORMULA C34H42O21<br />
EXACTMASS 786.2218584059999<br />
AVERAGEMASS 786.68468<br />
SMILES c(O[C@H](O5)[C@H]([C@H]([C@@H](O)C5CO[C@H](O6)[C@@H](O)[C@H]([C@H](C6CO)O)O)O)O)(c4O)cc(cc4)C(O1)=CC(c(c2O)c1cc(c([C@H](O3)[C@H]([C@H]([C@H](C(CO)3)O)O)O)2)OC)=O<br />
M END<br />
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