Mol:FL5FACGL0055
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
44 48 0 0 0 0 0 0 0 0999 V2000
-2.7098 0.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7098 0.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1535 -0.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5972 0.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5972 0.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1535 1.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0409 -0.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4846 0.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4846 0.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0409 1.2495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0409 -0.5361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0715 1.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6385 0.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2055 1.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2055 1.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6385 2.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0715 1.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1535 -0.6774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9992 2.2834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2047 1.2495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1292 -0.0684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6385 2.8859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8601 0.2258 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3025 -0.3582 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9396 -0.1104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5955 -0.1863 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1076 0.3430 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.5503 0.0489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6128 -0.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3046 -0.7232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1878 -0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2770 -0.5484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1878 -1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2884 -1.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2884 -2.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1878 -2.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6641 -2.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6641 -1.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7636 -2.3366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1878 -2.8859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1392 -2.3366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5747 -0.3891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4578 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5658 1.4916 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
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
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
24 29 1 0 0 0 0
25 30 1 0 0 0 0
21 23 1 0 0 0 0
29 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 2 0 0 0 0
34 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 33 1 0 0 0 0
35 39 1 0 0 0 0
36 40 1 0 0 0 0
37 41 1 0 0 0 0
26 42 1 0 0 0 0
27 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 43 44
M SBL 1 1 47
M SMT 1 CH2OH
M SVB 1 47 2.4903 0.335
S SKP 8
ID FL5FACGL0055
KNApSAcK_ID C00005957
NAME Quercetin 3-(2''-galloylglucoside)
CAS_RN 69624-79-9
FORMULA C28H24O16
EXACTMASS 616.1064347199999
AVERAGEMASS 616.48056
SMILES O[C@@H]([C@@H](O)4)C(O[C@@H]([C@@H]4OC(=O)c(c5)cc(O)c(O)c5O)OC(C(=O)1)=C(c(c3)cc(c(c3)O)O)Oc(c2)c(c(cc(O)2)O)1)CO
M END
