Mol:FL7AACGL0098
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
50 55 0 0 0 0 0 0 0 0999 V2000
-1.3924 1.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7914 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7914 2.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3924 2.4410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9934 2.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9934 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1904 1.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4106 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4106 2.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1904 2.4410 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
1.0464 2.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6149 2.1329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1834 2.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1834 3.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6149 3.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0464 3.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6975 3.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5544 2.4179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3924 0.5742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7368 0.7743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8440 -0.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2237 0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2914 -0.6132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0693 -1.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5510 -1.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4834 -1.0768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8059 0.2458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9480 -1.3913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1561 -2.2412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6149 3.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5923 -0.1959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1798 0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1603 -0.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5639 -1.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9765 -1.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9959 -0.9156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8334 0.5833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6975 -0.1313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5639 -1.7035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5924 -2.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0971 -2.5913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0971 -3.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6370 -3.5839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4493 -3.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0165 -3.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7488 -3.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0693 -1.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4756 -2.3570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4756 -3.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1567 -3.4209 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
2 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 3 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
5 18 1 0 0 0 0
1 19 1 0 0 0 0
8 20 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 1 0 0 0
24 23 1 1 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
21 27 1 0 0 0 0
20 22 1 0 0 0 0
26 28 1 0 0 0 0
25 29 1 0 0 0 0
15 30 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 1 0 0 0
34 33 1 1 0 0 0
35 34 1 1 0 0 0
35 36 1 0 0 0 0
36 31 1 0 0 0 0
32 37 1 0 0 0 0
33 38 1 0 0 0 0
34 39 1 0 0 0 0
35 40 1 0 0 0 0
40 41 1 0 0 0 0
19 31 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
24 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
49 46 1 0 0 0 0
S SKP 8
ID FL7AACGL0098
KNApSAcK_ID C00011098
NAME Cyanidin 3,5-diglucoside (6'',6'''-malyl diester)
CAS_RN -
FORMULA C31H33O19
EXACTMASS 709.161603874
AVERAGEMASS 709.58232
SMILES OC(C6O)C(O4)OC(C6O)COC(C(CC(=O)OCC(O1)C(O)C(C(O)C1Oc(c3)c([o+1]c(c5)c(c(cc5O)4)3)c(c2)cc(c(O)c2)O)O)O)=O
M END
