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Mol:FL7AADGL0004 - Revision history
2026-06-08T08:39:51Z
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<p><b>New page</b></p><div><pre><br />
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Copyright: ARM project http://www.metabolome.jp/<br />
44 48 0 0 0 0 0 0 0 0999 V2000<br />
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2 3 2 0 0 0 0<br />
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9 10 2 0 0 0 0<br />
10 5 1 0 0 0 0<br />
9 11 1 0 0 0 0<br />
11 12 2 0 0 0 0<br />
12 13 1 0 0 0 0<br />
13 14 2 0 0 0 0<br />
14 15 1 0 0 0 0<br />
15 16 2 0 0 0 0<br />
16 11 1 0 0 0 0<br />
1 17 1 0 0 0 0<br />
14 18 1 0 0 0 0<br />
3 19 1 0 0 0 0<br />
22 21 1 1 0 0 0<br />
22 23 1 0 0 0 0<br />
23 24 1 0 0 0 0<br />
24 25 1 0 0 0 0<br />
25 26 1 1 0 0 0<br />
26 21 1 1 0 0 0<br />
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25 20 1 0 0 0 0<br />
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39 40 1 0 0 0 0<br />
15 41 1 0 0 0 0<br />
41 42 1 0 0 0 0<br />
33 43 1 0 0 0 0<br />
43 44 1 0 0 0 0<br />
M STY 1 3 SUP<br />
M SLB 1 3 3<br />
M SAL 3 2 43 44<br />
M SBL 3 1 47<br />
M SMT 3 CH2OH<br />
M SVB 3 47 2.9071 -0.5147<br />
M STY 1 2 SUP<br />
M SLB 1 2 2<br />
M SAL 2 2 39 40<br />
M SBL 2 1 43<br />
M SMT 2 CH2OH<br />
M SVB 2 43 -0.2975 -2.3211<br />
M STY 1 1 SUP<br />
M SLB 1 1 1<br />
M SAL 1 2 41 42<br />
M SBL 1 1 45<br />
M SMT 1 OCH3<br />
M SVB 1 45 0.9409 2.8526<br />
S SKP 8<br />
ID FL7AADGL0004<br />
KNApSAcK_ID C00006684<br />
NAME Peonidin 3-sophoroside<br />
CAS_RN -<br />
FORMULA C28H33O16<br />
EXACTMASS 625.176860008<br />
AVERAGEMASS 625.55202<br />
SMILES Oc(c5)cc(c4c(O)5)[o+1]c(c(c4)O[C@H](O2)C(O[C@H]([C@@H]3O)OC([C@H]([C@H]3O)O)CO)C(O)[C@@H](O)[C@H]2CO)c(c1)ccc(O)c1OC<br />
M END<br />
</pre></div>
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