Mol:FL3FA9GS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
30 33 0 0 0 0 0 0 0 0999 V2000
-0.5702 0.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5702 0.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0139 -0.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5424 0.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5424 0.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0139 1.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0987 -0.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6550 0.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6550 0.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0987 1.0109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0987 -0.7746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2111 1.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7781 0.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3451 1.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3451 1.6655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7781 1.9928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2111 1.6655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0139 -0.9159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1263 1.0108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7977 -1.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1786 -1.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4179 -1.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5425 -1.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1615 -0.7535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9223 -1.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3451 -1.7346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8418 -1.8062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7977 -1.9928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0349 -0.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8318 -0.5752 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
20 21 1 1 0 0 0
21 22 1 1 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 18 1 0 0 0 0
25 29 1 0 0 0 0
29 30 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 29 30
M SBL 1 1 32
M SMT 1 ^CH2OH
M SBV 1 32 -7.9181 3.2744
S SKP 8
ID FL3FA9GS0001
KNApSAcK_ID C00004109
NAME Toringin
CAS_RN 1329-10-8
FORMULA C21H20O9
EXACTMASS 416.11073223799997
AVERAGEMASS 416.37809999999996
SMILES C(C1Oc(c4)c(C(=O)3)c(cc(O)4)OC(=C3)c(c2)cccc2)(O)C(O)C(O)C(O1)CO
M END
