Mol:FL5FAAGS0005
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
31 34 0 0 0 0 0 0 0 0999 V2000
-1.9630 1.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9630 0.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4067 0.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8504 0.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8504 1.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4067 1.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2941 0.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2622 0.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2622 1.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2941 1.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2941 -0.2149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8183 1.5706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3853 1.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9523 1.5706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9523 2.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3853 2.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8183 2.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4067 -0.3562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5191 1.5706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5191 2.5525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3214 -1.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9496 -1.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7502 -0.8501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9496 -0.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3214 0.2144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5206 -0.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6942 0.2144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2122 -1.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7945 -2.1263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3214 -2.5526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4955 -0.4831 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
1 19 1 0 0 0 0
15 20 1 0 0 0 0
22 21 1 1 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 1 0 0 0
26 21 1 1 0 0 0
25 27 1 0 0 0 0
23 28 1 0 0 0 0
22 29 1 0 0 0 0
21 30 1 0 0 0 0
8 27 1 0 0 0 0
26 31 1 0 0 0 0
S SKP 8
ID FL5FAAGS0005
KNApSAcK_ID C00005140
NAME Afzelin
CAS_RN 482-39-3
FORMULA C21H20O10
EXACTMASS 432.10564686
AVERAGEMASS 432.37749999999994
SMILES C(C(=O)3)(=C(Oc(c4)c3c(cc(O)4)O)c(c2)ccc(O)c2)OC(O1)C(O)C(O)C(O)C(C)1
M END
