Mol:Acutoside E

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Acutoside E.png 

 oleanane.cdx 
  ChemDraw06231013592D 
 
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M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  89  90 
M  SBL   1  1  99 
M  SMT   1 CH2OH 
M  SBV   1  99    0.0000   -0.8250 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  91  92 
M  SBL   2  1 101 
M  SMT   2 CH2OH 
M  SBV   2 101    0.0000   -0.8250 
S  SKP  5 
ID	Acutoside E 
FORMULA	C63H102O29 
EXACTMASS	1322.650677302 
AVERAGEMASS	1323.46658 
SMILES	C(C6)(C(C)%117)(C)C(=CCC7C(C)(C%10CC%11)CCC(C(C)(C)%10)OC(C(OC(O9)C(O)C(O)C(O)C9CO)8)OC(CO)C(O)C8O)C(C(C6)1C(OC(C2OC(C(O)3)OC(C(OC(C(O)4)OCC(O)C4OC(C5O)OCC(O)C5O)C(O)3)C)OCC(C2O)O)=O)CC(CC1)(C)C 
M  END
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