Mol:FL7AAIGL0021

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FL7AAIGL0021.png 

<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  68  69
M  SBL   4  1  73
M  SMT   4  OCH3
M  SVB   4 73    0.6287    3.0289
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  66  67
M  SBL   3  1  71
M  SMT   3  OCH3
M  SVB   3 71    1.1218    1.2645
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  63  65  64
M  SBL   2  1  68
M  SMT   2  COOH
M  SVB   2 68   -5.9946   -2.2361
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  56  57  58
M  SBL   1  1  61
M  SMT   1  COOH
M  SVB   1 61   -5.4868    0.5932
S  SKP  8
ID	FL7AAIGL0021
KNApSAcK_ID	C00006912
NAME	Malvidin 3-(6''-p-coumarylglucoside)-5-dimalonylglucoside
CAS_RN	144940-57-8,144993-57-7
FORMULA	C44H45O25
EXACTMASS	973.22499199
AVERAGEMASS	973.8131000000001
SMILES	c(c1O[C@H](O6)[C@@H](O)[C@@H](O)[C@@H](OC(CC(O)=O)=O)C(COC(CC(O)=O)=O)6)c(O)cc([o+1]4)c1cc(c4c(c5)cc(c(c(OC)5)O)OC)O[C@@H](C3O)O[C@@H]([C@@H](C3O)O)COC(=O)C=Cc(c2)ccc(c2)O
M  END

</pre>

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