Mol:FL5FACGS0039
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
44 48 0 0 0 0 0 0 0 0999 V2000
-1.4563 -1.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4563 -1.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9000 -2.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3436 -1.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3436 -1.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9000 -0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2127 -2.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7690 -1.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7690 -1.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2127 -0.8209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2127 -2.6064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4694 -0.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0364 -1.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6034 -0.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6034 -0.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0364 0.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4694 -0.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9000 -2.7477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2102 0.3078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3322 -2.1939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1208 -0.7584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2952 -0.7854 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8935 -1.3156 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3150 -1.0907 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7569 -1.0847 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1625 -0.6790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6685 -0.9461 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.9347 -0.7294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2727 -1.8148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9836 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7619 2.2198 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1637 1.9517 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3494 1.4155 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0606 0.8173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7619 1.2092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5762 1.7042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
3.7037 2.7477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1637 2.5924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8239 1.2249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1702 -1.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8602 -0.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8168 0.1718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2211 1.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5698 0.9001 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
1 21 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 27 1 0 0 0 0
27 22 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
25 21 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
34 19 1 0 0 0 0
14 40 1 0 0 0 0
27 41 1 0 0 0 0
41 42 1 0 0 0 0
36 43 1 0 0 0 0
43 44 1 0 0 0 0
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 SVB 2 47 4.1368 2.0279
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 SVB 1 45 -3.8602 -0.1196
S SKP 8
ID FL5FACGS0039
KNApSAcK_ID C00005438
NAME Quercetin 7,4'-diglucoside
CAS_RN 42900-82-3
FORMULA C27H30O17
EXACTMASS 626.148299534
AVERAGEMASS 626.5169000000001
SMILES [C@@H]([C@H](O)1)(O)[C@H](C(CO)O[C@H]1Oc(c2)cc(c(C3=O)c2OC(c(c5)ccc(c5O)O[C@H](O4)[C@H]([C@H]([C@@H](O)C(CO)4)O)O)=C3O)O)O
M END
