Mol:FL5FACGA0011
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
44 48 0 0 0 0 0 0 0 0999 V2000
-2.0863 0.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0863 0.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5300 -0.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9737 0.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9737 0.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5300 1.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4174 -0.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1389 0.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1389 0.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4174 1.0273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4174 -0.7582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8394 1.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4064 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9734 1.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9734 1.8057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4064 2.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8394 1.8057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5300 -0.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5802 2.1560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7022 -0.3457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7508 1.0898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4064 2.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6506 0.0763 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.3498 -0.4447 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9283 -0.2794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5102 -0.4447 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8111 0.0763 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2326 -0.0890 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.0919 -0.0734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2741 0.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2990 -2.2432 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5978 -2.3463 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2909 -1.8339 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8470 -1.5713 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3590 -1.4340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7421 -2.0163 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.7085 -2.4220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8525 -2.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7686 -2.1261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1174 0.1583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7098 -0.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7098 -1.5621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1336 -1.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1311 -1.1394 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
16 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
24 20 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 18 1 0 0 0 0
27 40 1 0 0 0 0
26 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 -3.1336 -1.2106
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 2.8632 -0.418
S SKP 8
ID FL5FACGA0011
KNApSAcK_ID C00005419
NAME Quercetin 3,5-digalactoside
CAS_RN -
FORMULA C27H30O17
EXACTMASS 626.148299534
AVERAGEMASS 626.5169000000001
SMILES [C@@H](O1)(Oc(c5)c(c(cc(O)5)3)C(C(O[C@@H](C(O)4)O[C@H](CO)[C@@H](C(O)4)O)=C(O3)c(c2)ccc(O)c2O)=O)[C@H]([C@@H](O)[C@H](C1CO)O)O
M END
