Mol:FL7AACGL0102
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
89 97 0 0 0 0 0 0 0 0999 V2000
-4.1345 1.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5335 2.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5335 2.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1345 3.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7355 2.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7355 2.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9325 1.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3315 2.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3315 2.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9325 3.1681 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-1.6957 3.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1272 2.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5587 3.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5587 3.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1272 4.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6957 3.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0519 4.1372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2965 3.1450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1345 1.1532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7503 1.7916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1272 4.8374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5792 0.2763 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8526 -0.1146 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2837 0.4829 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4897 0.7071 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2163 1.0980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7853 0.5006 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-6.2186 0.9339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7429 0.9339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8724 -0.2316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7583 -0.6498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9361 0.1353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9180 -0.7033 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1225 -0.4846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1234 0.3405 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7037 1.0507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4992 0.8320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4984 0.0070 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-2.5720 -1.3027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3650 -0.9045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4381 0.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3262 1.1396 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.7387 0.4251 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0545 0.6518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8526 0.4426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2652 1.1571 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4719 0.9304 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.7409 1.3965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7980 1.0131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 1.4923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3659 0.2558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4681 -0.3237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4058 -1.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1091 -0.9116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0956 -1.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3624 -2.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9944 -2.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3600 -2.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0053 -3.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2638 -3.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8982 -3.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2635 -3.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0371 -4.0496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1416 -4.1972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5407 -4.0379 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.7929 -4.3866 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5727 -4.6559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1065 -5.2850 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8543 -4.9364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0744 -4.6671 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.8297 -3.4180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5820 -4.4303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8205 -5.1941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5197 -6.1957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9376 -7.0088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1670 -0.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4993 -0.7477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4993 -1.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2372 -1.1916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4993 -2.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9107 -2.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9107 -2.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4903 -3.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4903 -3.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9107 -4.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3311 -3.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3311 -3.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9107 -4.8374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8841 -4.2175 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
2 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 3 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
5 18 1 0 0 0 0
1 19 1 0 0 0 0
8 20 1 0 0 0 0
15 21 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 27 1 0 0 0 0
27 22 1 0 0 0 0
19 25 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
22 30 1 0 0 0 0
23 31 1 0 0 0 0
24 32 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
20 36 1 0 0 0 0
33 39 1 0 0 0 0
34 40 1 0 0 0 0
35 41 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 1 0 0 0
45 44 1 1 0 0 0
46 45 1 1 0 0 0
46 47 1 0 0 0 0
47 42 1 0 0 0 0
41 43 1 0 0 0 0
47 48 1 0 0 0 0
42 49 1 0 0 0 0
46 50 1 0 0 0 0
45 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
53 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 61 1 0 0 0 0
61 62 2 0 0 0 0
62 57 1 0 0 0 0
60 63 1 0 0 0 0
61 64 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 1 0 0 0
68 67 1 1 0 0 0
69 68 1 1 0 0 0
69 70 1 0 0 0 0
70 65 1 0 0 0 0
64 66 1 0 0 0 0
65 71 1 0 0 0 0
70 72 1 0 0 0 0
69 73 1 0 0 0 0
68 74 1 0 0 0 0
74 75 1 0 0 0 0
38 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 2 0 0 0 0
78 80 1 0 0 0 0
80 81 2 0 0 0 0
81 82 1 0 0 0 0
82 83 2 0 0 0 0
83 84 1 0 0 0 0
84 85 2 0 0 0 0
85 86 1 0 0 0 0
86 87 2 0 0 0 0
87 82 1 0 0 0 0
85 88 1 0 0 0 0
86 89 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 74 75
M SBL 2 1 81
M SMT 2 CH2OH
M SVB 2 81 6.5416 -2.807
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 28 29
M SBL 1 1 31
M SMT 1 CH2OH
M SVB 1 31 -6.2186 0.9339
S SKP 8
ID FL7AACGL0102
KNApSAcK_ID C00011111
NAME Cyanidin 3-O-[2-O-(6-O-(trans-3-O-(beta-D-glucopyranosyl)caffeyl)-beta-D-glucopyranosyl)-6-O-(trans-caffeyl)-beta-D-glucopyranoside]-5-O-[beta-D-glucopyranoside]
CAS_RN 710275-50-6
FORMULA C57H63O32
EXACTMASS 1259.33024492
AVERAGEMASS 1260.09092
SMILES O(C[C@@H](O3)[C@@H](C(O)C(O)[C@H](O[C@H]([C@@H]4Oc(c6)c(c(c9)ccc(c9O)O)[o+1]c(c7)c6c(O[C@@H]([C@H]8O)OC([C@H](O)[C@@H]8O)CO)cc7O)[C@H]([C@H](C(COC(C=Cc(c5)cc(O)c(O)c5)=O)O4)O)O)3)O)C(=O)C=Cc(c1)cc(O[C@H](O2)C(C([C@H]([C@H]2CO)O)O)O)c(O)c1
M END
