Mol:FL7AAGGL0035
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
52 56 0 0 0 0 0 0 0 0999 V2000
2.5432 1.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2345 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2345 2.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5432 3.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8520 2.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8520 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7783 3.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7868 1.7481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1776 1.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5134 2.0611 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-0.1508 1.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1508 0.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5134 0.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1776 0.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8150 2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4792 1.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4792 0.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8150 0.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0663 2.0166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9279 0.5234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8150 -0.0660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5432 3.8624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4033 -1.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6897 -1.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1018 -0.8983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3010 -0.6998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0146 -0.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6026 -0.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9879 -0.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4743 -0.3461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7868 -1.7242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2648 -1.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1029 -1.4045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2596 -0.6265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9124 -1.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5715 -0.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3914 -0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7387 -0.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0796 -0.5352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0352 -1.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4181 -1.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4307 -1.1310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4969 -1.1867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7221 -0.1157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6364 -2.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3041 -2.0897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2240 -2.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6753 -2.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2850 -2.9534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2200 -3.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4664 -3.4088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6736 -3.8624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 0 0 0 0
3 7 1 0 0 0 0
2 8 1 0 0 0 0
6 9 1 0 0 0 0
9 10 2 0 0 0 0
10 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 9 1 0 0 0 0
11 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 12 1 0 0 0 0
16 19 1 0 0 0 0
14 20 1 0 0 0 0
18 21 1 0 0 0 0
4 22 1 0 0 0 0
23 24 1 1 0 0 0
24 25 1 1 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 23 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
23 31 1 0 0 0 0
24 32 1 0 0 0 0
25 33 1 0 0 0 0
21 26 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
40 41 1 0 0 0 0
35 42 1 0 0 0 0
36 43 1 0 0 0 0
37 44 1 0 0 0 0
38 20 1 0 0 0 0
41 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
S SKP 8
ID FL7AAGGL0035
KNApSAcK_ID C00011191
NAME Delphinidin 3-(6''-O-4-malyl-glucosyl)-5-glucoside
CAS_RN 592522-38-8
FORMULA C31H35O21
EXACTMASS 743.1670831819999
AVERAGEMASS 743.597
SMILES Oc(c1)cc(OC(C5O)OC(C(O)C5O)CO)c(c2)c([o+1]c(c(c4)cc(O)c(c4O)O)c2OC(C(O)3)OC(C(O)C(O)3)COC(=O)CC(C(O)=O)O)1
M END
