Mol:FL7AAIGLS001

Revision as of 09:00, 7 October 2008

<pre>

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  48  49
M  SBL   4  1  52
M  SMT   4  CH2OH
M  SVB   4 52    3.7694   -1.0074
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  31  32
M  SBL   3  1  34
M  SMT   3  CH2OH
M  SVB   3 34   -3.1612   -0.7427
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  23  24
M  SBL   2  1  25
M  SMT   2  OCH3
M  SVB   2 25    2.7604    0.9859
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  21  22
M  SBL   1  1  23
M  SMT   1  OCH3
M  SVB   1 23     1.655    2.8817
S  SKP  8
ID	FL7AAIGLS001
KNApSAcK_ID	C00011343
NAME	Malvidin 3-glucoside-5-(2''-sulfatoglucoside)
CAS_RN	160206-01-9
FORMULA	C29H35O20S
EXACTMASS	735.14423925
AVERAGEMASS	735.6422
SMILES	c(c4)(cc(O[C@H](O5)[C@H]([C@H]([C@H](C5CO)O)O)OS(O)(=O)=O)c(c42)cc(O[C@@H](C3O)O[C@@H]([C@@H](C3O)O)CO)c([o+1]2)c(c1)cc(OC)c(c(OC)1)O)O
M  END

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