Mol:FL6DAGGS0004
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
78 85 0 0 0 0 0 0 0 0999 V2000
0.0127 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0127 1.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5690 0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1253 1.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1253 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5690 2.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6816 0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2379 1.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2379 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6816 2.1096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7940 2.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3610 1.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9280 2.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9280 2.7642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3610 3.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7940 2.7642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6816 0.1828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5421 2.1088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4948 3.0915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5690 0.1175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7018 0.6822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3610 3.7461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4948 1.7823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0635 -0.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3077 -0.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8422 -0.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3579 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9832 -0.3231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5156 -0.5699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9154 -0.7690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2709 -0.9395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1484 -1.2176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1110 0.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7207 -0.1067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0858 0.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9342 0.8245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6591 0.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9372 0.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4934 0.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7715 0.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4934 -0.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9372 -0.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7712 1.2213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4458 1.4020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9763 1.2599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4458 2.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9208 2.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9208 2.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4458 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9709 2.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9709 2.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4948 3.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4458 3.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3968 3.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3270 0.2585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7712 -0.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9674 -1.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5814 -1.7796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5548 -1.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0576 -1.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5605 -1.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5605 -2.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0576 -2.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5548 -2.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0630 -1.3187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0630 -2.4796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0576 -3.0601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1484 -1.9253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7369 -2.1629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7605 -2.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7605 -2.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3138 -3.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8671 -2.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8671 -2.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3138 -1.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3138 -3.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4196 -3.2366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4196 -1.9597 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 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 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
7 17 1 0 0 0 0
18 1 1 0 0 0 0
14 19 1 0 0 0 0
3 20 1 0 0 0 0
8 21 1 0 0 0 0
15 22 1 0 0 0 0
13 23 1 0 0 0 0
24 25 1 1 0 0 0
25 26 1 1 0 0 0
27 26 1 1 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 24 1 0 0 0 0
24 30 1 0 0 0 0
25 31 1 0 0 0 0
26 32 1 0 0 0 0
27 17 1 0 0 0 0
29 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
42 37 1 0 0 0 0
39 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
44 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
51 46 1 0 0 0 0
50 52 1 0 0 0 0
49 53 1 0 0 0 0
48 54 1 0 0 0 0
40 55 1 0 0 0 0
41 56 1 0 0 0 0
30 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
59 60 2 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
64 59 1 0 0 0 0
61 65 1 0 0 0 0
62 66 1 0 0 0 0
63 67 1 0 0 0 0
32 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 71 2 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
75 70 1 0 0 0 0
72 76 1 0 0 0 0
73 77 1 0 0 0 0
74 78 1 0 0 0 0
S SKP 8
ID FL6DAGGS0004
KNApSAcK_ID C00009023
NAME Leucodelphinidin 4-O-[2,4-bisgalloyl-6-(3-galloylgalloyl)-beta-D-glucopyranoside]
CAS_RN 90538-78-6
FORMULA C49H40O29
EXACTMASS 1092.165525318
AVERAGEMASS 1092.8245
SMILES c(c1O)(O)cc(C(OC(C(COC(c(c7)cc(c(O)c7OC(=O)c(c8)cc(O)c(O)c(O)8)O)=O)2)C(C(OC(c(c6)cc(c(O)c6O)O)=O)C(OC(C(O)3)c(c5O)c(cc(c5)O)OC3c(c4)cc(O)c(c4O)O)O2)O)=O)cc1O
M END
</pre>
