Mol:FL5FACGL0068
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
68 74 0 0 0 0 0 0 0 0999 V2000
-4.4248 1.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4248 0.7912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8685 0.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3122 0.7912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3122 1.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8685 1.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7559 0.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1996 0.7912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1996 1.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7559 1.7547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7559 -0.0308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6435 1.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0765 1.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5095 1.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5095 2.4093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0765 2.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6435 2.4093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9809 1.7546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0573 2.7366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8054 0.4023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8685 -0.1721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0765 3.3911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5473 -1.5954 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9651 -1.4451 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9929 -0.8504 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7023 -0.3372 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3407 -0.5626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2844 -1.1822 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-2.5473 -2.0682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9651 -2.2015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4596 -0.8432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3596 -1.4641 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.9985 -1.4641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5393 -1.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3823 -2.5313 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2565 -2.5313 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2026 -2.0871 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.2558 -1.8733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6218 -2.7016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2473 0.5546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4936 0.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0645 0.9413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2582 1.4649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5081 1.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2415 2.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5729 2.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3287 3.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7531 3.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4217 3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6659 2.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5091 4.0319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0862 -0.3342 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3155 -0.8644 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8939 -0.6395 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4108 -0.7159 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0465 -0.2277 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.5404 -0.4948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8499 -0.7751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3107 -0.8949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2254 -1.1959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7690 -0.9228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5675 0.1642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8920 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7923 -1.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2077 -3.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5068 -3.4373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6599 3.9312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4818 3.8593 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 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
7 11 2 0 0 0 0
9 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 12 1 0 0 0 0
1 18 1 0 0 0 0
15 19 1 0 0 0 0
8 20 1 0 0 0 0
3 21 1 0 0 0 0
16 22 1 0 0 0 0
23 24 1 1 0 0 0
24 25 1 1 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 23 1 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
25 31 1 0 0 0 0
26 20 1 0 0 0 0
32 33 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 32 1 0 0 0 0
37 38 1 0 0 0 0
36 39 1 0 0 0 0
33 31 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
50 45 1 0 0 0 0
48 51 1 0 0 0 0
52 53 1 1 0 0 0
53 54 1 1 0 0 0
55 54 1 1 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 52 1 0 0 0 0
52 58 1 0 0 0 0
53 59 1 0 0 0 0
54 60 1 0 0 0 0
58 32 1 0 0 0 0
55 61 1 0 0 0 0
56 62 1 0 0 0 0
62 40 1 0 0 0 0
28 63 1 0 0 0 0
63 64 1 0 0 0 0
35 65 1 0 0 0 0
65 66 1 0 0 0 0
47 67 1 0 0 0 0
67 68 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 65 66
M SBL 3 1 71
M SMT 3 CH2OH
M SVB 3 71 -0.2077 -3.0248
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 63 64
M SBL 2 1 69
M SMT 2 CH2OH
M SVB 2 69 -2.892 -0.7694
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 67 68
M SBL 1 1 73
M SMT 1 OCH3
M SVB 1 73 4.2664 2.8597
S SKP 8
ID FL5FACGL0068
KNApSAcK_ID C00005987
NAME Quercetin 3-(6''''-ferulylsophorotrioside)
CAS_RN 167638-66-6
FORMULA C43H48O25
EXACTMASS 964.2484670859999
AVERAGEMASS 964.82622
SMILES C(C([C@@H]7O)O[C@H]([C@H]([C@H]7O)O[C@H](O4)C(O[C@H]([C@H](O)6)OC([C@H]([C@H]6O)O)COC(=O)C=Cc(c5)ccc(O)c5OC)C(O)[C@@H](O)[C@H]4CO)OC(C(=O)1)=C(c(c3)cc(c(c3)O)O)Oc(c2)c1c(O)cc(O)2)O
M END
