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Mol:FL7AAAGL0004 - Revision history
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Copyright: ARM project http://www.metabolome.jp/<br />
42 46 0 0 0 0 0 0 0 0999 V2000<br />
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1 2 1 0 0 0 0<br />
2 3 2 0 0 0 0<br />
3 4 1 0 0 0 0<br />
4 5 2 0 0 0 0<br />
5 6 1 0 0 0 0<br />
6 1 2 0 0 0 0<br />
4 7 1 0 0 0 0<br />
7 8 2 0 0 0 0<br />
8 9 1 0 0 0 0<br />
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 />
14 17 1 0 0 0 0<br />
1 18 1 0 0 0 0<br />
3 19 1 0 0 0 0<br />
21 22 1 0 0 0 0<br />
22 23 1 1 0 0 0<br />
23 24 1 1 0 0 0<br />
25 24 1 1 0 0 0<br />
25 26 1 0 0 0 0<br />
26 21 1 0 0 0 0<br />
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26 28 1 0 0 0 0<br />
25 29 1 0 0 0 0<br />
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33 38 1 0 0 0 0<br />
24 39 1 0 0 0 0<br />
39 40 1 0 0 0 0<br />
34 41 1 0 0 0 0<br />
41 42 1 0 0 0 0<br />
M STY 1 2 SUP<br />
M SLB 1 2 2<br />
M SAL 2 2 41 42<br />
M SBL 2 1 45<br />
M SMT 2 CH2OH<br />
M SVB 2 45 2.8847 0.7538<br />
M STY 1 1 SUP<br />
M SLB 1 1 1<br />
M SAL 1 2 39 40<br />
M SBL 1 1 43<br />
M SMT 1 CH2OH<br />
M SVB 1 43 -1.029 -2.4755<br />
S SKP 8<br />
ID FL7AAAGL0004<br />
KNApSAcK_ID C00006636<br />
NAME Pelargonidin 3-sophoroside<br />
CAS_RN 34365-81-6<br />
FORMULA C27H31O15<br />
EXACTMASS 595.166295322<br />
AVERAGEMASS 595.52604<br />
SMILES c(O)(c1)ccc(c([o+1]3)c(O[C@H](O4)C(O[C@H]([C@@H]5O)OC([C@H]([C@H]5O)O)CO)C([C@H]([C@H]4CO)O)O)cc(c32)c(cc(O)c2)O)c1<br />
M END<br />
</pre></div>
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