Mol:FL7AAIGL0008

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FL7AAIGL0008.png 

<pre>

Copyright: ARM project http://www.metabolome.jp/
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M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  2  56  57
M  SBL   5  1  61
M  SMT   5  CH2OH
M  SVB   5 61    0.2057   -2.6485
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  2  52  53
M  SBL   4  1  57
M  SMT   4  CH2OH
M  SVB   4 57    3.3097   -0.6593
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  48  49
M  SBL   3  1  53
M  SMT   3  CH2OH
M  SVB   3 53   -3.4121    0.0613
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  54  55
M  SBL   2  1  59
M  SMT   2  OCH3
M  SVB   2 59    2.0521    1.2965
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  50  51
M  SBL   1  1  55
M  SMT   1  OCH3
M  SVB   1 55    1.5589     3.061
S  SKP  8
ID	FL7AAIGL0008
KNApSAcK_ID	C00006744
NAME	Malvidin 3-sophoroside-5-glucoside
CAS_RN	61811-04-9
FORMULA	C35H45O22
EXACTMASS	817.240248124
AVERAGEMASS	817.7186
SMILES	O[C@H](C(CO)1)[C@@H](O)[C@@H](O)[C@@H](OC(C(O)2)[C@H](Oc(c6)c([o+1]c(c64)cc(O)cc(O[C@H](O5)[C@H]([C@@H](O)[C@H](C5CO)O)O)4)c(c3)cc(OC)c(c(OC)3)O)O[C@H](CO)[C@H](O)2)O1
M  END

</pre>

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