Mol:FL7AAAGL0014

 
 
Copyright: ARM project http://www.metabolome.jp/ 
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  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
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M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  52  53 
M  SBL   3  1  57 
M  SMT   3  CH2OH 
M  SVB   3 57   -3.7159    2.1055 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  50  51 
M  SBL   2  1  55 
M  SMT   2  CH2OH 
M  SVB   2 55      1.28   -1.9773 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  48  49 
M  SBL   1  1  53 
M  SMT   1  CH2OH 
M  SVB   1 53    4.8707    0.2092 
S  SKP  8 
ID	FL7AAAGL0014 
KNApSAcK_ID	C00006649 
NAME	Pelargonidin 3-sophoroside-7-glucoside 
CAS_RN	86279-08-5 
FORMULA	C33H41O20 
EXACTMASS	757.219118752 
AVERAGEMASS	757.6666399999999 
SMILES	Oc(c1)ccc(c([o+1]4)c(O[C@@H](C(O[C@H]([C@@H]6O)OC(CO)[C@@H](O)[C@H]6O)5)O[C@@H]([C@H](O)C5O)CO)cc(c24)c(cc(O[C@H](O3)[C@H]([C@H]([C@H](C3CO)O)O)O)c2)O)c1 
M  END