Mol:FL5FA9GSS001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
35 38 0 0 0 0 0 0 0 0999 V2000
1.4289 2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.8099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 1.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -0.7776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3208 -0.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0144 -2.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8371 -2.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1145 -1.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7492 -1.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9265 -0.9660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6490 -1.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0768 -1.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4224 -1.7822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1409 -2.9416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3702 -2.5569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5461 -2.0579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 2.2299 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 2.9416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7857 2.2299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0894 2.2299 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
16 19 1 0 0 0 0
12 20 1 0 0 0 0
21 22 1 1 0 0 0
22 23 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
21 29 1 0 0 0 0
22 30 1 0 0 0 0
23 31 1 0 0 0 0
20 24 1 0 0 0 0
13 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 2 0 0 0 0
32 35 1 0 0 0 0
S SKP 8
ID FL5FA9GSS001
KNApSAcK_ID C00013731
NAME 3,5,7-Trihydroxyflavone 3-glucoside-8-sulfate;3-(beta-D-Glucopyranosyloxy)-5,7-dihydroxy-4-oxo-2-phenyl-4H-1-benzopyran-8-sulfonic acid
CAS_RN 776278-57-0
FORMULA C21H20O13S
EXACTMASS 512.062461416
AVERAGEMASS 512.4417
SMILES C(C(OC(=C(c(c4)cccc4)3)C(c(c(O)2)c(O3)c(c(O)c2)S(O)(=O)=O)=O)1)(O)C(O)C(O)C(O1)CO
M END
