Mol:FL7AAGGL0065
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
61 66 0 0 0 0 0 0 0 0999 V2000
-0.3733 2.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3733 1.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3412 0.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0556 1.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0556 2.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3412 2.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7701 0.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4846 1.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4846 2.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7701 2.4129 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
3.2611 2.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9756 2.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6900 2.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6900 3.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9756 3.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2611 3.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3302 3.6433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3431 0.6797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9533 2.3352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3412 0.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9756 4.4174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3550 2.0648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5887 -1.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3775 -1.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3516 -0.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7497 0.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9609 -0.1430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9867 -0.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3368 -0.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8778 -2.3931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0404 -1.8853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0068 -0.5990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2864 0.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8737 -0.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0754 -0.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2819 -0.5845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6945 0.1303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4929 -0.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6499 0.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7696 -0.3353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3224 -0.3078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2469 -0.9976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3550 0.7862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6415 1.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6415 2.0220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9280 0.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2145 1.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2145 2.0220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5010 0.7862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8327 -1.4184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6353 -2.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8105 -2.2825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0337 -3.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6073 -3.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7824 -3.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3841 -2.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4408 -2.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8672 -3.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4689 -4.4012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3560 -4.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6921 -3.6626 0.0000 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
14 17 1 0 0 0 0
8 18 1 0 0 0 0
1 19 1 0 0 0 0
3 20 1 0 0 0 0
15 21 1 0 0 0 0
13 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
23 30 1 0 0 0 0
24 31 1 0 0 0 0
25 32 1 0 0 0 0
26 18 1 0 0 0 0
33 34 1 1 0 0 0
34 35 1 1 0 0 0
36 35 1 1 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 33 1 0 0 0 0
38 39 1 0 0 0 0
33 40 1 0 0 0 0
34 41 1 0 0 0 0
35 42 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 39 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
60 55 1 0 0 0 0
58 61 1 0 0 0 0
50 29 1 0 0 0 0
36 20 1 0 0 0 0
S SKP 8
ID FL7AAGGL0065
KNApSAcK_ID C00014816
NAME Delphinidin 3-(6-(Z)-p-coumaroylglucoside)-5-(6-malonylglucoside)
CAS_RN 138752-16-6
FORMULA C39H39O22
EXACTMASS 859.193297932
AVERAGEMASS 859.7137600000001
SMILES c(c1c([o+1]4)c(cc(c5OC(O6)C(O)C(O)C(O)C(COC(CC(O)=O)=O)6)c4cc(c5)O)OC(C(O)3)OC(C(O)C(O)3)COC(C=Cc(c2)ccc(O)c2)=O)c(O)c(O)c(c1)O
M END
