Mol:FL7AACGL0077

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Copyright: ARM project http://www.metabolome.jp/
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M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  2  75  76
M  SBL   5  1  82
M  SMT   5  CH2OH
M  SVB   5 82   -0.6865   -1.8031
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  2  40  41
M  SBL   4  1  42
M  SMT   4  CH2OH
M  SVB   4 42    -4.677   -0.3427
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  81  82
M  SBL   3  1  88
M  SMT   3  OCH3
M  SVB   3 88    3.9979   -2.1078
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  79  80
M  SBL   2  1  86
M  SMT   2  OCH3
M  SVB   2 86    4.5905    4.0067
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  77  78
M  SBL   1  1  84
M  SMT   1  OCH3
M  SVB   1 84     3.495   -4.2419
S  SKP  8
ID	FL7AACGL0077
KNApSAcK_ID	C00006853
NAME	Cyanidin 3-(6''-ferulyl-2'''-sinapylsophoroside)-5-glucoside
CAS_RN	117894-46-9,124088-76-2,110202-92-1
FORMULA	C54H59O28
EXACTMASS	1155.3192863040001
AVERAGEMASS	1156.0294600000002
SMILES	Oc(c8)c(cc(c8)c(c3O[C@H]([C@@H]5O[C@H](O6)[C@@H](OC(=O)C=Cc(c7)cc(c(c(OC)7)O)OC)[C@H]([C@@H](O)C6CO)O)OC([C@H]([C@@H](O)5)O)COC(=O)C=Cc(c4)cc(c(c4)O)OC)[o+1]c(c2)c(c3)c(cc2O)O[C@@H]([C@H]1O)OC(CO)[C@@H]([C@@H]1O)O)O
M  END

</pre>

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