Mol:FL5FACGS0050
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
43 47 0 0 0 0 0 0 0 0999 V2000
-3.2350 0.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2350 -0.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6787 -0.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1224 -0.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1224 0.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6787 0.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5661 -0.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0098 -0.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0098 0.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5661 0.8387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5661 -0.9468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3093 0.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2577 0.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8246 0.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8246 1.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2577 1.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3093 1.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6787 -1.0881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6183 1.9964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7299 0.8387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4465 -0.5343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3381 -1.5869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9663 -1.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7670 -1.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9663 -0.5504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3381 -0.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5374 -0.8851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3077 -0.8851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4995 -2.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9663 -2.5989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3872 -1.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2577 2.5989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7615 -0.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7615 0.0844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3282 -0.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3282 -1.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7957 -1.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2632 -1.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2632 -0.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7957 -0.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7299 -0.4890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7299 -1.5678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7957 -2.1072 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 1 1 0 0 0 0
21 8 1 0 0 0 0
4 3 1 0 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 1 0 0 0
27 22 1 1 0 0 0
27 28 1 0 0 0 0
22 29 1 0 0 0 0
23 30 1 0 0 0 0
24 31 1 0 0 0 0
26 21 1 0 0 0 0
16 32 1 0 0 0 0
28 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
40 35 1 0 0 0 0
39 41 1 0 0 0 0
38 42 1 0 0 0 0
37 43 1 0 0 0 0
S SKP 8
ID FL5FACGS0050
KNApSAcK_ID C00005966
NAME Quercetin 3-(2''-galloylrhamnoside)
CAS_RN 80229-08-9
FORMULA C28H24O15
EXACTMASS 600.111520098
AVERAGEMASS 600.48116
SMILES c(c31)(C(=O)C(OC(C(OC(c(c5)cc(O)c(O)c(O)5)=O)4)OC(C(O)C(O)4)C)=C(O3)c(c2)cc(c(c2)O)O)c(cc(O)c1)O
M END
