Mol:FL7AAIGL0018

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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  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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