Mol:FL7AACGL0071
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
77 84 0 0 0 0 0 0 0 0999 V2000
-2.8315 0.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8315 -0.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2752 -0.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7189 -0.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7189 0.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2752 0.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1626 -0.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6063 -0.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6063 0.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1626 0.5201 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-0.0502 0.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5168 0.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0838 0.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0838 1.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5168 1.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0502 1.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3876 0.5200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6506 1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2752 -1.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1902 -1.1641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9090 -0.8675 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3107 -1.3978 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8891 -1.1728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4473 -1.1668 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0417 -0.7611 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.5356 -1.0282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6844 -1.4283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2206 -1.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4385 -1.2989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5168 2.1565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4339 -1.6809 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0627 -2.1709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5282 -1.9630 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0125 -1.9575 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3873 -1.5826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8549 -1.8294 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.9477 -1.3842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4132 -2.6321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2220 -2.4771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2255 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8867 -0.8505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0417 -0.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8583 -0.1191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3940 0.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9944 -0.1890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3940 0.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8259 1.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8259 1.7265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3869 2.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3869 2.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8259 3.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2648 2.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2648 2.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8259 3.6698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0154 -3.6137 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5975 -3.4635 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5698 -2.8688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8604 -2.3556 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2220 -2.5809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2783 -3.2006 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.0154 -4.0865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5975 -4.2199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1031 -2.8615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4442 3.4960 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8154 3.0060 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3499 3.2139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8656 3.2194 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4909 3.5943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0232 3.3475 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.8533 3.5477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4650 2.5447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6561 2.6997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9478 3.0221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3293 -2.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2296 -3.2230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3070 3.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0277 4.7524 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
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
56 62 1 0 0 0 0
57 63 1 0 0 0 0
20 21 1 0 0 0 0
27 58 1 0 0 0 0
64 65 1 1 0 0 0
65 66 1 1 0 0 0
67 66 1 1 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 64 1 0 0 0 0
64 70 1 0 0 0 0
65 71 1 0 0 0 0
66 72 1 0 0 0 0
67 54 1 0 0 0 0
50 73 1 0 0 0 0
60 74 1 0 0 0 0
74 75 1 0 0 0 0
69 76 1 0 0 0 0
76 77 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 76 77
M SBL 3 1 83
M SMT 3 CH2OH
M SVB 3 83 1.6398 4.2199
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 -0.3293 -2.7877
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 40 41
M SBL 1 1 42
M SMT 1 CH2OH
M SVB 1 42 -4.3198 -1.3273
S SKP 8
ID FL7AACGL0071
KNApSAcK_ID C00006847
NAME Cyanidin 3-[6''-(4-glucosylcaffeyl)sophoroside]-5-glucoside
CAS_RN 155961-88-9
FORMULA C48H57O29
EXACTMASS 1097.298550862
AVERAGEMASS 1097.94878
SMILES [C@@H]([C@H]1O)([C@H](Oc(c2O)ccc(C=CC(=O)OCC(O3)[C@H]([C@@H](O)[C@@H](O[C@@H]([C@@H](O)8)OC([C@@H]([C@@H]8O)O)CO)[C@H]3Oc(c5)c([o+1]c(c6)c(c(O[C@H](O7)[C@@H](O)[C@@H](O)[C@H](C7CO)O)cc(O)6)5)c(c4)ccc(c4O)O)O)c2)OC(CO)[C@@H]1O)O
M END
