Mol:FL7AAGGL0037
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
60 64 0 0 0 0 0 0 0 0999 V2000
3.8677 2.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5589 2.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5589 3.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8677 3.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1765 3.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1765 2.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1028 3.5174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1113 2.0863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5021 2.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8379 2.3993 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
1.1737 2.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1737 1.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8379 0.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5021 1.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5095 2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1547 2.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1547 1.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5095 0.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7418 2.3548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2524 0.8616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5095 0.2722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8677 4.2006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0788 -0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3652 -1.1390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7773 -0.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0234 -0.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6901 0.0525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2781 -0.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6634 -0.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1498 -0.0079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4623 -1.3860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9403 -1.1378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7784 -1.0663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5841 -0.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2369 -0.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8960 -0.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7159 -0.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0632 0.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4040 -0.1970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3597 -0.8154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9064 -0.9368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7552 -0.7928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8213 -0.8485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0466 0.2225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6881 -1.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0204 -1.7515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1995 -2.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6492 -2.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0394 -2.9617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2035 -3.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8899 -3.5821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5850 -4.2006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6924 0.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6924 1.2329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2802 -0.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8709 0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4594 -0.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1113 0.6009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4594 -0.7165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2802 -0.6669 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
30 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 2 0 0 0 0
55 60 1 0 0 0 0
S SKP 8
ID FL7AAGGL0037
KNApSAcK_ID C00011193
NAME Delphinidin 3-(6''-O-4-malyl-glucoside)-5-(6'''-O-1-malyl-glucoside)
CAS_RN 592522-40-2
FORMULA C35H39O25
EXACTMASS 859.178041798
AVERAGEMASS 859.66916
SMILES C(C(C(O)=O)O)C(=O)OCC(O1)C(C(C(C1Oc(c(c(c5)cc(O)c(c(O)5)O)4)cc(c3[o+1]4)c(cc(O)c3)OC(O2)C(O)C(O)C(O)C2COC(=O)C(CC(O)=O)O)O)O)O
M END
