Mol:FL7AAIGL0018

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FL7AAIGL0018.png

 
 
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M  STY  1   4 SUP 
M  SLB  1   4   4 
M  SAL   4  2  47  48 
M  SBL   4  1  51 
M  SMT   4  CH2OH 
M  SVB   4 51    3.9801   -1.2913 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  51  52 
M  SBL   3  1  55 
M  SMT   3  OCH3 
M  SVB   3 55    2.7882    0.5751 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  49  50 
M  SBL   2  1  53 
M  SMT   2  OCH3 
M  SVB   2 53     2.295    2.3395 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  3  43  44  46 
M  SBL   1  1  47 
M  SMT   1  COOH 
M  SVB   1 47   -4.2101   -0.0854 
S  SKP  8 
ID	FL7AAIGL0018 
KNApSAcK_ID	C00006909 
NAME	Malvidin 3-glucoside-5-(6''-malonylglucoside) 
CAS_RN	160206-02-0 
FORMULA	C32H37O20 
EXACTMASS	741.187818624 
AVERAGEMASS	741.62418 
SMILES	O(c(c4c(c5)cc(OC)c(O)c(OC)5)cc(c([o+1]4)3)c(cc(O)c3)O[C@H](O2)[C@@H](O)[C@@H](O)[C@@H](O)C2COC(CC(O)=O)=O)[C@@H](C(O)1)O[C@@H]([C@@H](C1O)O)CO 
M  END
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