Mol:FL7AACGL0075

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Copyright: ARM project http://www.metabolome.jp/
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M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  2  77  78
M  SBL   4  1  84
M  SMT   4  CH2OH
M  SVB   4 84   -0.3902   -1.8031
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  40  41
M  SBL   3  1  42
M  SMT   3  CH2OH
M  SVB   3 42   -4.3807   -0.3427
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    3.7913   -4.2419
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  75  76
M  SBL   1  1  82
M  SMT   1  OCH3
M  SVB   1 82    4.2942   -2.1078
S  SKP  8
ID	FL7AACGL0075
KNApSAcK_ID	C00006851
NAME	Cyanidin 3-(6''-p-coumaryl-2''-sinapylsophoroside)-5-glucoside
CAS_RN	117894-45-8,119722-79-1,110219-77-7
FORMULA	C53H57O27
EXACTMASS	1125.308721618
AVERAGEMASS	1126.0034799999999
SMILES	O[C@H](C(COC(C=Cc(c8)ccc(c8)O)=O)5)[C@@H](O)[C@@H](O[C@H](O7)[C@H]([C@H]([C@@H](O)C(CO)7)O)OC(=O)C=Cc(c6)cc(c(c6OC)O)OC)[C@H](O5)Oc(c(c(c4)cc(c(O)c4)O)1)cc(c(O[C@H](O3)[C@@H](O)[C@H]([C@@H](O)C(CO)3)O)2)c(cc(c2)O)[o+1]1
M  END

</pre>

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