Mol:FL5FACGL0064
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
56 61 0 0 0 0 0 0 0 0999 V2000
-3.2425 1.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2425 0.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6862 0.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1299 0.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1299 1.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6862 1.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5736 0.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0173 0.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0173 1.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5736 1.7778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5736 -0.0077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4612 1.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1058 1.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6728 1.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6728 2.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1058 2.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4612 2.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7986 1.7777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2396 2.7596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6231 0.4254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6862 -0.1490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1058 3.4142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3650 -1.5723 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7829 -1.4221 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8106 -0.8274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5200 -0.3141 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1584 -0.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1021 -1.1592 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-1.3650 -2.0451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7829 -2.1784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2773 -0.8201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8227 -1.4410 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.1838 -1.4410 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6430 -1.8852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8000 -2.5082 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4388 -2.5083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9797 -2.0640 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.3884 -1.0068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4381 -1.8502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8040 -2.6786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7010 -0.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5624 -0.1183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1977 -0.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4347 -0.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0655 -0.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3544 -0.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9322 -0.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2211 -0.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9322 0.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3544 0.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7986 -0.1130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2209 -1.1135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7097 -0.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6100 -1.1816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9746 -3.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6890 -3.4142 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 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
32 38 1 0 0 0 0
37 39 1 0 0 0 0
36 40 1 0 0 0 0
33 31 1 0 0 0 0
38 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
47 52 1 0 0 0 0
28 53 1 0 0 0 0
53 54 1 0 0 0 0
35 55 1 0 0 0 0
55 56 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 55 56
M SBL 2 1 60
M SMT 2 CH2OH
M SVB 2 60 0.9746 -3.0017
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 53 54
M SBL 1 1 58
M SMT 1 CH2OH
M SVB 1 58 -1.7097 -0.7463
S SKP 8
ID FL5FACGL0064
KNApSAcK_ID C00005977
NAME Quercetin 3-(2'''-caffeylsophoroside)
CAS_RN 162556-38-9
FORMULA C36H36O20
EXACTMASS 788.179993592
AVERAGEMASS 788.65904
SMILES O[C@H]([C@H](O)4)C(O[C@H]([C@H]4O[C@@H](C(OC(=O)C=Cc(c6)ccc(c6O)O)5)O[C@@H]([C@H](O)C5O)CO)OC(C(=O)1)=C(c(c3)ccc(c(O)3)O)Oc(c2)c(c(cc2O)O)1)CO
M END
