Mol:FL3FFAGSS001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
37 40 0 0 0 0 0 0 0 0999 V2000
-0.7127 -1.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7127 -2.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0018 -2.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7162 -2.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7162 -1.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0018 -0.8729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4272 -0.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1417 -1.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1417 -2.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4272 -2.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4307 -0.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1452 -1.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8596 -0.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8596 -0.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1452 0.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4307 -0.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5741 0.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4272 -3.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0018 -3.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8561 -0.8729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3937 2.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8062 1.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2261 1.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0105 0.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5980 1.2499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1781 1.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4272 -0.0479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9771 3.2114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0197 2.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6386 0.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7656 2.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9791 3.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2886 -0.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4636 0.6125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.2886 0.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4636 1.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4636 -0.2125 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 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 1 1 0 0 0 0
1 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 2 1 0 0 0 0
5 11 1 0 0 0 0
11 12 2 0 0 0 0
12 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 11 1 0 0 0 0
14 17 1 0 0 0 0
10 18 1 0 0 0 0
3 19 2 0 0 0 0
8 20 1 0 0 0 0
7 27 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
24 27 1 0 0 0 0
21 28 1 0 0 0 0
22 29 1 0 0 0 0
23 30 1 0 0 0 0
26 31 1 0 0 0 0
31 32 1 0 0 0 0
17 33 1 0 0 0 0
30 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 2 0 0 0 0
34 37 2 0 0 0 0
S SKP 8
ID FL3FFAGSS001
KNApSAcK_ID C00004253
NAME Isoscutellarein 4'-methyl ether 8-(2''-sulfatoglucoside)
CAS_RN 136516-95-5
FORMULA C22H22O14S
EXACTMASS 542.073026102
AVERAGEMASS 542.4676800000001
SMILES Oc(c24)cc(c(c2OC(=CC4=O)c(c3)ccc(c3)OC)OC(C1OS(O)(=O)=O)OC(CO)C(O)C1O)O
M END
