Mol:FL5FECGS0054
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
46 50 0 0 0 0 0 0 0 0999 V2000
5.5977 -0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8832 0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8832 0.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5977 1.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3122 0.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3122 0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1688 -0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4543 0.1504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7398 -0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7398 -1.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4543 -1.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1688 -1.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0254 0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3109 -0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3109 -1.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0254 -1.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4543 -2.3246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5964 0.1504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8832 -1.4996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0254 -2.3246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0267 1.3879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5977 2.2129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6498 -1.4688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1707 0.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7580 -0.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9597 -0.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1662 -0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5788 0.2124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3772 0.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5342 0.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6539 -0.2531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2067 -0.2256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1312 -0.9154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0811 0.8966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4931 1.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0811 2.3236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3169 1.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7289 0.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5528 0.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9653 1.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7903 1.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2028 0.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7903 0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9653 0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0267 0.8966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2022 2.3246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 0 0 0 0
2 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 7 2 0 0 0 0
9 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 10 1 0 0 0 0
14 18 1 0 0 0 0
11 17 2 0 0 0 0
12 19 1 0 0 0 0
16 20 1 0 0 0 0
5 21 1 0 0 0 0
4 22 1 0 0 0 0
15 23 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 29 1 0 0 0 0
29 24 1 0 0 0 0
29 30 1 0 0 0 0
24 31 1 0 0 0 0
25 32 1 0 0 0 0
26 33 1 0 0 0 0
27 18 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 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 41 1 0 0 0 0
41 42 2 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
44 39 1 0 0 0 0
42 45 1 0 0 0 0
41 46 1 0 0 0 0
34 30 1 0 0 0 0
S SKP 8
ID FL5FECGS0054
KNApSAcK_ID C00013943
NAME Quercetagetin 7-(6''-(E)-caffeoylglucoside);6-Hydroxyquercetin 7-(6''-(E)-caffeoylglucoside);2-(3,4-Dihydroxyphenyl)-7-[[6-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]-beta-D-glucopyranosyl]oxy]-3,5,6-trihydroxy-4H-1-benzopyran-4-one
CAS_RN 869594-06-9
FORMULA C30H26O16
EXACTMASS 642.122084784
AVERAGEMASS 642.51784
SMILES c(c1)(O)c(cc(C(O5)=C(O)C(=O)c(c54)c(O)c(c(c4)OC(C2O)OC(COC(=O)C=Cc(c3)ccc(O)c3O)C(O)C2O)O)c1)O
M END
