Mol:FL7ARXGL0003

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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  36  37
M  SBL   4  1  39
M  SMT   4  CH2OH
M  SVB   4 39    2.8497    -2.114
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  28  29
M  SBL   3  1  31
M  SMT   3  OCH3
M  SVB   3 31    2.6733    0.5791
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  25  26
M  SBL   2  1  28
M  SMT   2  OCH3
M  SVB   2 28    1.5275    2.5724
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  21  22  23
M  SBL   1  1  24
M  SMT   1  COOH
M  SVB   1 24   -1.3533    -2.692
S  SKP  8
ID	FL7ARXGL0003
KNApSAcK_ID	C00011186
NAME	Malvidin 3-glucoside-pyruvate
CAS_RN	388089-38-1
FORMULA	C26H25O14
EXACTMASS	561.124430508
AVERAGEMASS	561.4683
SMILES	c(O)(c(OC)1)c(OC)cc(c(c4O[C@@H](C5O)O[C@H](CO)[C@@H](C(O)5)O)[o+1]c(c3)c(c42)c(cc3O)OC(C(O)=O)=C2)c1
M  END

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