Mol:FL7AACCL0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
49 53 0 0 0 0 0 0 0 0999 V2000
-0.9899 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9899 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2754 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4390 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4390 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2754 1.4438 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-2.4188 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4188 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7044 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1535 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8680 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5825 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5825 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8680 2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1535 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2969 2.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2969 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7044 -1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1333 1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1200 -2.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5325 -2.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9524 -1.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7369 -0.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3243 -1.5040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9044 -2.0907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4919 -2.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7055 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7034 -3.4656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7461 -2.9646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3649 -0.8666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1535 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6709 4.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0834 3.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5033 2.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2877 2.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8752 2.7415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4553 3.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0428 4.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2563 4.8396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2543 4.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2969 4.2021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9158 2.1041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7044 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9910 -4.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9910 -4.8396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2765 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4380 -4.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1524 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4380 -4.8396 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
1 43 1 0 0 0 0
43 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 2 1 0 0 0 0
5 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 10 1 0 0 0 0
13 16 1 0 0 0 0
12 17 1 0 0 0 0
9 18 1 0 0 0 0
7 19 1 0 0 0 0
4 31 1 0 0 0 0
20 21 1 1 0 0 0
21 22 1 1 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
20 28 1 0 0 0 0
21 29 1 0 0 0 0
22 30 1 0 0 0 0
23 31 1 0 0 0 0
32 33 1 1 0 0 0
33 34 1 1 0 0 0
35 34 1 1 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 32 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
32 40 1 0 0 0 0
33 41 1 0 0 0 0
34 42 1 0 0 0 0
35 43 1 0 0 0 0
27 44 1 0 0 0 0
44 45 2 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
47 49 2 0 0 0 0
S SKP 8
ID FL7AACDL0001
KNApSAcK_ID C00014765
NAME Cyanidin 3-(6-malonylglucoside)-8-C-glucoside
CAS_RN 617713-30-1
FORMULA C30H33O19
EXACTMASS 697.161603874
AVERAGEMASS 697.57162
SMILES c(O)(c1)c(ccc1c(c2OC(C(O)5)OC(C(O)C5O)COC(CC(O)=O)=O)[o+1]c(c3C(C4O)OC(CO)C(O)C4O)c(c(O)cc3O)c2)O
M END
