Mol:FL7AADGL0022
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
67 73 0 0 0 0 0 0 0 0999 V2000
-1.8470 2.7101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8470 2.0677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2907 1.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7344 2.0677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7344 2.7101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2907 3.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1781 1.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3782 2.0677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3782 2.7101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1781 3.0313 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
0.9343 3.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5012 2.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0682 3.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0682 3.6858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5012 4.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9343 3.6858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4031 3.0311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9342 4.1858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2907 1.1044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7943 1.3470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2728 0.0329 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.7657 0.4206 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9753 -0.1774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7222 -0.8755 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2728 -1.1934 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0981 -0.5821 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.4476 0.4378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5996 -0.6260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5773 -2.1459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1976 -1.7268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1172 0.5352 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4207 -0.0567 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0295 0.0644 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5802 -0.0266 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2512 0.4434 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.7064 0.2682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7987 0.0220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2592 -0.5411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5335 -0.3288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5600 -2.3609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4495 0.8302 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0783 0.3403 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5438 0.5481 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0281 0.5537 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4029 0.9285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8705 0.6817 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.0404 0.8820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4287 -0.1210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2376 0.0340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2221 -2.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5498 -3.5138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3447 -2.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6688 -3.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2957 -3.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6082 -2.9662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2331 -2.9662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5456 -3.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2331 -4.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6082 -4.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1699 -3.5074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5453 -4.5893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7846 4.5893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2260 5.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5867 1.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1680 1.8957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1101 0.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9831 0.4677 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 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
25 29 1 0 0 0 0
24 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
32 37 1 0 0 0 0
33 38 1 0 0 0 0
34 39 1 0 0 0 0
27 31 1 0 0 0 0
22 20 1 0 0 0 0
30 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
44 19 1 0 0 0 0
40 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 2 0 0 0 0
53 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 54 1 0 0 0 0
57 60 1 0 0 0 0
58 61 1 0 0 0 0
15 62 1 0 0 0 0
62 63 1 0 0 0 0
46 64 1 0 0 0 0
64 65 1 0 0 0 0
35 66 1 0 0 0 0
66 67 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 66 67
M SBL 3 1 72
M SMT 3 CH2OH
M SVB 3 72 3.9633 0.4643
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 64 65
M SBL 2 1 70
M SMT 2 CH2OH
M SVB 2 70 -3.2539 1.5541
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 62 63
M SBL 1 1 68
M SMT 1 OCH3
M SVB 1 68 1.7846 4.5893
S SKP 8
ID FL7AADGL0022
KNApSAcK_ID C00006870
NAME Peonidin 3-(6''-caffeylsophoroside)-5-glucoside
CAS_RN 140447-88-7
FORMULA C43H49O24
EXACTMASS 949.261377496
AVERAGEMASS 949.83476
SMILES c(c1)(c([o+1]2)c(O[C@@H](C(O[C@H]([C@H](O)7)OC([C@H]([C@H]7O)O)CO)5)O[C@H](COC(=O)C=Cc(c6)ccc(c6O)O)[C@H](O)C(O)5)cc(c3O[C@H](O4)[C@@H](O)[C@H]([C@H](C(CO)4)O)O)c(cc(c3)O)2)ccc(O)c1OC
M END
