Mol:FL7AACGL0074
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
79 86 0 0 0 0 0 0 0 0999 V2000
-2.6129 2.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6129 1.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0566 1.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5003 1.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5003 2.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0566 2.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9440 1.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3877 1.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3877 2.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9440 2.7201 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
0.1684 2.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7354 2.3927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3023 2.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3023 3.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7354 3.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1684 3.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1690 2.7200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8692 3.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0566 0.7933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0284 1.0359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5069 -0.2782 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.0001 0.1094 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2094 -0.4886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0437 -1.1866 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5069 -1.5046 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3322 -0.8932 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.6816 0.1266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8337 -0.9371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2359 -2.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3514 0.2241 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6549 -0.3678 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2635 -0.2468 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8143 -0.3378 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4853 0.1322 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.9405 -0.0430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0328 -0.2891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4934 -0.8523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7675 -0.6401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7354 4.3565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2059 -2.6720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2154 0.5191 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8442 0.0291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3097 0.2370 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7939 0.2426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1687 0.6174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6363 0.3706 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.8063 0.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1946 -0.4321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0034 -0.2771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0069 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9138 1.4739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5438 -3.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2161 -3.8249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1106 -3.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4347 -3.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0615 -3.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3740 -3.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9990 -3.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3115 -3.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9990 -4.3598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3740 -4.3598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9358 -3.8186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3111 -4.9004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4701 -0.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4010 0.6227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9766 0.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5077 0.3566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0877 1.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5564 1.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6744 2.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2831 2.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3956 3.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8994 3.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2906 3.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1781 2.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0118 4.1859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6926 -1.7697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0462 3.9980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7042 4.9377 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 0 0 0 0
22 23 1 1 0 0 0
23 24 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
26 28 1 0 0 0 0
24 29 1 0 0 0 0
30 31 1 1 0 0 0
31 32 1 1 0 0 0
33 32 1 1 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 30 1 0 0 0 0
31 36 1 0 0 0 0
32 37 1 0 0 0 0
33 38 1 0 0 0 0
27 30 1 0 0 0 0
22 20 1 0 0 0 0
15 39 1 0 0 0 0
29 40 1 0 0 0 0
41 42 1 1 0 0 0
42 43 1 1 0 0 0
44 43 1 1 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 41 1 0 0 0 0
41 47 1 0 0 0 0
42 48 1 0 0 0 0
43 49 1 0 0 0 0
46 50 1 0 0 0 0
50 51 1 0 0 0 0
44 19 1 0 0 0 0
40 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
61 56 1 0 0 0 0
59 62 1 0 0 0 0
60 63 1 0 0 0 0
34 64 1 0 0 0 0
64 65 1 0 0 0 0
66 67 2 0 0 0 0
66 68 1 0 0 0 0
68 69 2 0 0 0 0
69 70 1 0 0 0 0
66 65 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
73 76 1 0 0 0 0
25 77 1 0 0 0 0
74 78 1 0 0 0 0
78 79 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 50 51
M SBL 2 1 54
M SMT 2 CH2OH
M SVB 2 54 -4.1012 0.8727
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 78 79
M SBL 1 1 85
M SMT 1 OCH3
M SVB 1 85 3.2499 4.5476
S SKP 8
ID FL7AACGL0074
KNApSAcK_ID C00006850
NAME Cyanidin 3-(6''-caffeyl-6'''-ferulylsophoroside)-5-glucoside
CAS_RN 145815-06-1
FORMULA C52H55O27
EXACTMASS 1111.2930715539999
AVERAGEMASS 1111.9769
SMILES Oc(c8)cc(c(c86)cc(c(c(c7)cc(O)c(c7)O)[o+1]6)O[C@H](O2)C(O[C@H]([C@@H]4O)OC(COC(=O)C=Cc(c5)cc(OC)c(c5)O)[C@@H](O)[C@H]4O)C(O)[C@H]([C@H]2COC(=O)C=Cc(c3)ccc(O)c3O)O)O[C@H](O1)[C@H]([C@@H](O)[C@@H](O)C1CO)O
M END
