Mol:FL5FACGL0019
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
44 48 0 0 0 0 0 0 0 0999 V2000
-3.5516 -0.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5516 -0.8790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9953 -1.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4390 -0.8790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4390 -0.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9953 0.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8827 -1.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3264 -0.8790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3264 -0.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8827 0.0846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8827 -1.7010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6259 0.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0589 -0.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5080 0.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5080 0.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0589 1.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6259 0.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9953 -1.8423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1149 1.2132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7631 -1.2885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0589 1.8447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2161 0.1470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3503 -0.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0494 -1.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6279 -1.3253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2099 -1.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5108 -0.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9323 -1.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2084 -1.1193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1705 -0.7223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9448 -1.2202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2890 1.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9882 1.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5667 1.2734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1486 1.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4495 1.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8710 1.4639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7303 1.4794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1092 1.8764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8836 1.3785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5629 -1.4639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2773 -1.8764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5016 1.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2161 0.7223 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
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
3 18 1 0 0 0 0
19 15 1 0 0 0 0
20 8 1 0 0 0 0
4 3 1 0 0 0 0
16 21 1 0 0 0 0
1 22 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 1 0 0 0
25 26 1 1 0 0 0
27 26 1 1 0 0 0
27 28 1 0 0 0 0
28 23 1 0 0 0 0
23 29 1 0 0 0 0
28 30 1 0 0 0 0
27 31 1 0 0 0 0
24 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 19 1 0 0 0 0
26 41 1 0 0 0 0
41 42 1 0 0 0 0
35 43 1 0 0 0 0
43 44 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 41 42
M SBL 1 1 45
M SMT 1 CH2OH
M SBV 1 45 -7.6701 5.3382
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 43 44
M SBL 2 1 47
M SMT 2 CH2OH
M SBV 2 47 -7.6701 5.3382
S SKP 8
ID FL5FACGL0019
KNApSAcK_ID C00005436
NAME Quercetin 3,4'-diglucoside
CAS_RN 29125-80-2
FORMULA C27H30O17
EXACTMASS 626.148299534
AVERAGEMASS 626.5169000000001
SMILES O(C(=C(c(c5)ccc(c(O)5)OC(O4)C(C(C(O)C(CO)4)O)O)2)C(c(c(O)3)c(cc(O)c3)O2)=O)C(C(O)1)OC(C(C(O)1)O)CO
M END
