Mol:FL7AAAGO0003
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
30 33 0 0 0 0 0 0 0 0999 V2000
-2.2806 1.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2806 0.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7243 0.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1680 0.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1680 1.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7243 1.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6116 0.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0553 0.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0553 1.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6116 1.4851 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
0.5007 1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0677 1.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6347 1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6347 2.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0677 2.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5007 2.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2015 2.4669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8367 1.4850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7243 -0.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7371 -0.2762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7875 -1.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4158 -1.9013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2164 -1.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4158 -0.5021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7875 -0.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9868 -0.8369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7572 -0.8369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9489 -2.1408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2642 -2.4670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8367 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 1 2 0 0 0 0
4 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 5 1 0 0 0 0
9 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 11 1 0 0 0 0
14 17 1 0 0 0 0
1 18 1 0 0 0 0
3 19 1 0 0 0 0
20 8 1 0 0 0 0
22 21 1 1 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 1 0 0 0
26 21 1 1 0 0 0
26 27 1 0 0 0 0
21 28 1 0 0 0 0
22 29 1 0 0 0 0
23 30 1 0 0 0 0
25 20 1 0 0 0 0
S SKP 8
ID FL7AAAGS0003
KNApSAcK_ID C00006631
NAME Pelargonidin 3-rhamnoside
CAS_RN 56190-03-5
FORMULA C21H21O9
EXACTMASS 417.11855727
AVERAGEMASS 417.38604
SMILES c(c4)(ccc(O)c4)c(c(OC(O3)C(O)C(O)C(O)C(C)3)1)[o+1]c(c2)c(c(cc(O)2)O)c1
M END
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