Mol:FL7AACGL0072
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
78 85 0 0 0 0 0 0 0 0999 V2000
-3.1887 0.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1887 -0.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6324 -0.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0761 -0.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0761 0.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6324 0.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5198 -0.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9635 -0.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9635 0.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5198 0.6273 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-0.4074 0.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1596 0.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7266 0.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7266 1.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1596 1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4074 1.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7448 0.6272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2934 1.6091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6324 -1.2996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5474 -1.0570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5517 -0.7604 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9534 -1.2906 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5319 -1.0657 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0900 -1.0596 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6845 -0.6539 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.1784 -0.9210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3272 -1.3211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8633 -1.6220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0812 -1.1917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1596 2.2637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7912 -1.5738 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4200 -2.0637 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8855 -1.8559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3697 -1.8503 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7445 -1.4754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2121 -1.7222 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-5.3048 -1.2772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7703 -2.5249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5792 -2.3700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5827 -1.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2440 -0.7433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6845 -0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5011 -0.0119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0368 0.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6372 -0.0818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0368 0.9046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4686 1.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4686 1.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0297 2.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0297 2.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4686 3.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9076 2.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9076 2.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4686 3.7770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3418 -3.5066 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2403 -3.3563 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2126 -2.7616 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5032 -2.2484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1353 -2.4738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0789 -3.0934 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.3418 -3.9794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7459 -2.7544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0870 3.6031 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4581 3.1132 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9926 3.3210 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5084 3.3266 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1336 3.7014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6660 3.4546 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.4961 3.6549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1078 2.6520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2989 2.8069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0198 -4.3270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9497 4.0832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6702 4.8595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6865 -2.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5868 -3.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5905 3.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3050 2.7167 0.0000 C 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
1 17 1 0 0 0 0
14 18 1 0 0 0 0
3 19 1 0 0 0 0
20 8 1 0 0 0 0
21 22 1 1 0 0 0
22 23 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
22 27 1 0 0 0 0
23 28 1 0 0 0 0
24 29 1 0 0 0 0
15 30 1 0 0 0 0
31 32 1 1 0 0 0
32 33 1 1 0 0 0
34 33 1 1 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 31 1 0 0 0 0
31 37 1 0 0 0 0
32 38 1 0 0 0 0
33 39 1 0 0 0 0
36 40 1 0 0 0 0
40 41 1 0 0 0 0
34 19 1 0 0 0 0
25 42 1 0 0 0 0
42 43 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
44 43 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 52 1 0 0 0 0
52 53 2 0 0 0 0
53 48 1 0 0 0 0
51 54 1 0 0 0 0
55 56 1 1 0 0 0
56 57 1 1 0 0 0
58 57 1 1 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 55 1 0 0 0 0
55 61 1 0 0 0 0
57 62 1 0 0 0 0
20 21 1 0 0 0 0
27 58 1 0 0 0 0
63 64 1 1 0 0 0
64 65 1 1 0 0 0
66 65 1 1 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 63 1 0 0 0 0
63 69 1 0 0 0 0
64 70 1 0 0 0 0
65 71 1 0 0 0 0
66 54 1 0 0 0 0
56 72 1 0 0 0 0
68 73 1 0 0 0 0
73 74 1 0 0 0 0
60 75 1 0 0 0 0
75 76 1 0 0 0 0
50 77 1 0 0 0 0
77 78 1 0 0 0 0
M STY 1 4 SUP
M SLB 1 4 4
M SAL 4 2 75 76
M SBL 4 1 82
M SMT 4 CH2OH
M SVB 4 82 -0.6865 -2.6806
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 73 74
M SBL 3 1 80
M SMT 3 CH2OH
M SVB 3 80 1.2825 4.327
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 40 41
M SBL 2 1 42
M SMT 2 CH2OH
M SVB 2 42 -4.677 -1.2201
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 77 78
M SBL 1 1 84
M SMT 1 OCH3
M SVB 1 84 4.5905 3.1292
S SKP 8
ID FL7AACGL0072
KNApSAcK_ID C00006848
NAME Cyanidin 3-[6''-(4-glucosylferulyl)-sophoroside]-5-glucoside
CAS_RN 107500-83-4
FORMULA C49H59O29
EXACTMASS 1111.314200926
AVERAGEMASS 1111.9753600000001
SMILES O[C@@H]([C@H]1O)[C@H](Oc(c8OC)ccc(c8)C=CC(=O)OCC([C@H]3O)O[C@H](Oc(c7)c([o+1]c(c75)cc(O)cc5O[C@@H]([C@@H](O)6)OC([C@@H]([C@@H]6O)O)CO)c(c4)cc(c(O)c4)O)[C@@H]([C@@H]3O)O[C@H](O2)[C@@H](O)[C@@H](O)[C@@H](O)C2CO)OC([C@H](O)1)CO
M END
