Mol:FL7AAAGL0040
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
60 65 0 0 0 0 0 0 0 0999 V2000
-1.7265 -0.1876 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7265 -0.8299 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1702 -1.1511 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6139 -0.8299 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6139 -0.1876 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1702 0.1336 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0576 -1.1511 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4987 -0.8299 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4987 -0.1876 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0576 0.1336 0.0082 O 0 3 0 0 0 0 0 0 0 0 0 0
1.0548 0.1335 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6218 -0.1939 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1888 0.1335 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1888 0.7882 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6218 1.1155 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0548 0.7882 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2826 0.1335 0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7556 1.1154 0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1702 -1.7932 0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9500 -1.6116 0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1984 1.3402 0.2526 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8109 1.9701 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1050 2.4694 -0.0813 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1294 1.9701 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7813 2.5359 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1013 2.5359 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8014 3.0235 -0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2143 3.0235 -0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9272 2.5359 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2271 2.0484 0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8142 2.0484 0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3406 2.5359 0.0645 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9146 3.5107 -0.2526 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1521 -0.1454 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8080 -0.5997 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3125 -0.4070 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8343 -0.4018 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1818 -0.0543 0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6880 -0.2360 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5369 -0.3676 0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3444 -0.6258 0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0286 -0.8836 0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2249 0.3009 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1547 -1.4362 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8539 -1.9572 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4324 -1.7919 0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0144 -1.9572 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3152 -1.4362 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7367 -1.6015 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5960 -1.5859 0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9749 -1.1889 0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7493 -1.6868 0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5659 -1.9572 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9658 -2.6497 0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9658 -3.1576 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3542 -3.5107 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7759 -3.1768 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7759 -2.6816 0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2862 -3.4595 0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5369 -3.4873 0.0082 O 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
1 17 1 0 0 0 0
14 18 1 0 0 0 0
3 19 1 0 0 0 0
20 8 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 26 1 0 0 0 0
29 32 1 0 0 0 0
28 33 1 0 0 0 0
34 35 1 1 0 0 0
35 36 1 1 0 0 0
37 36 1 1 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 34 1 0 0 0 0
34 40 1 0 0 0 0
35 41 1 0 0 0 0
36 42 1 0 0 0 0
39 43 1 0 0 0 0
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43 21 1 0 0 0 0
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45 46 1 1 0 0 0
46 47 1 1 0 0 0
48 47 1 1 0 0 0
48 49 1 0 0 0 0
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44 50 1 0 0 0 0
49 51 1 0 0 0 0
48 52 1 0 0 0 0
47 53 1 0 0 0 0
45 20 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
55 60 2 0 0 0 0
S SKP 8
ID FL7AAAGL0040
KNApSAcK_ID C00006779
NAME Pelargonidin 3-(6''-malonylglucoside)-7-(6'''-caffeylglucoside)
CAS_RN 165070-67-7
FORMULA C39H39O21
EXACTMASS 843.19838331
AVERAGEMASS 843.7143599999999
SMILES C(C(=O)OCC(O2)C(O)C(C(C2Oc(c3)cc(c(c5)c3[o+1]c(c5OC(C6O)OC(COC(=O)CC(O)=O)C(O)C6O)c(c4)ccc(O)c4)O)O)O)=Cc(c1)ccc(O)c1O
M END
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