Mol:FL7AAIGL0008

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FL7AAIGL0008.png 

 
 
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M  STY  1   5 SUP 
M  SLB  1   5   5 
M  SAL   5  2  56  57 
M  SBL   5  1  61 
M  SMT   5  CH2OH 
M  SVB   5 61    0.2057   -2.6485 
M  STY  1   4 SUP 
M  SLB  1   4   4 
M  SAL   4  2  52  53 
M  SBL   4  1  57 
M  SMT   4  CH2OH 
M  SVB   4 57    3.3097   -0.6593 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  48  49 
M  SBL   3  1  53 
M  SMT   3  CH2OH 
M  SVB   3 53   -3.4121    0.0613 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  54  55 
M  SBL   2  1  59 
M  SMT   2  OCH3 
M  SVB   2 59    2.0521    1.2965 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  50  51 
M  SBL   1  1  55 
M  SMT   1  OCH3 
M  SVB   1 55    1.5589     3.061 
S  SKP  8 
ID	FL7AAIGL0008 
KNApSAcK_ID	C00006744 
NAME	Malvidin 3-sophoroside-5-glucoside 
CAS_RN	61811-04-9 
FORMULA	C35H45O22 
EXACTMASS	817.240248124 
AVERAGEMASS	817.7186 
SMILES	O[C@H](C(CO)1)[C@@H](O)[C@@H](O)[C@@H](OC(C(O)2)[C@H](Oc(c6)c([o+1]c(c64)cc(O)cc(O[C@H](O5)[C@H]([C@@H](O)[C@H](C5CO)O)O)4)c(c3)cc(OC)c(c(OC)3)O)O[C@H](CO)[C@H](O)2)O1 
M  END
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